2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 159655500) has the molecular formula C102H93F5N28O7S6 and a molecular weight of 2110.45 g/mol. Its IUPAC name is 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name	2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID	159655500
Molecular Formula	C102H93F5N28O7S6
Molecular Weight	2110.45 g/mol
Exact Mass	2108.60
IUPAC Name	2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES	C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1.CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1cccnc1.CN(C(=O)C(F)Sc1nnc(-c2cccnc2)n1C)c1ccccc1.Cn1c(SC(F)(F)C(=O)Nc2ccccc2)nnc1-c1cccnc1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2cccnc2)C1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2cccnc2)C1
InChI	InChI=1S/C19H21N5O2S.C18H17N5OS.C17H16FN5OS.C16H13F2N5OS.2C16H13FN4OS/c1-3-24-17(14-8-7-11-20-12-14)22-23-19(24)27-16(13-26-2)18(25)21-15-9-5-4-6-10-15;1-2-11-23-17(14-7-6-10-19-12-14)21-22-18(23)25-13-16(24)20-15-8-4-3-5-9-15;1-22(13-8-4-3-5-9-13)16(24)14(18)25-17-21-20-15(23(17)2)12-7-6-10-19-11-12;1-23-13(11-6-5-9-19-10-11)21-22-15(23)25-16(17,18)14(24)20-12-7-3-2-4-8-12;217-15(16(22)19-12-6-2-1-3-7-12)23-14-9-13(20-21-14)11-5-4-8-18-10-11/h4-12,16H,3,13H2,1-2H3,(H,21,25);2-10,12H,1,11,13H2,(H,20,24);3-11,14H,1-2H3;2-10H,1H3,(H,20,24);21-8,10,15H,9H2,(H,19,22)
InChIKey	MSCUEMNUORFTOM-UHFFFAOYSA-N
XLogP	19.00
TPSA	424.66 Å²
H-Bond Donors	5
H-Bond Acceptors	35
Rotatable Bonds	33
Heavy Atoms	148
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.45
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 159655500) is 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1.CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1cccnc1.CN(C(=O)C(F)Sc1nnc(-c2cccnc2)n1C)c1ccccc1.Cn1c(SC(F)(F)C(=O)Nc2ccccc2)nnc1-c1cccnc1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2cccnc2)C1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2cccnc2)C1.

What is the InChIKey of 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is MSCUEMNUORFTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S.C18H17N5OS.C17H16FN5OS.C16H13F2N5OS.2C16H13FN4OS/c1-3-24-17(14-8-7-11-20-12-14)22-23-19(24)27-16(13-26-2)18(25)21-15-9-5-4-6-10-15;1-2-11-23-17(14-7-6-10-19-12-14)21-22-18(23)25-13-16(24)20-15-8-4-3-5-9-15;1-22(13-8-4-3-5-9-13)16(24)14(18)25-17-21-20-15(23(17)2)12-7-6-10-19-11-12;1-23-13(11-6-5-9-19-10-11)21-22-15(23)25-16(17,18)14(24)20-12-7-3-2-4-8-12;2*17-15(16(22)19-12-6-2-1-3-7-12)23-14-9-13(20-21-14)11-5-4-8-18-10-11/h4-12,16H,3,13H2,1-2H3,(H,21,25);2-10,12H,1,11,13H2,(H,20,24);3-11,14H,1-2H3;2-10H,1H3,(H,20,24);2*1-8,10,15H,9H2,(H,19,22).

What are the key properties of 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

Where does this data come from?

All data for 2,2-difluoro-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 159655500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).