2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide

C25H26ClN5OS — CID 31100020

IUPAC2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)C1(C#N)CCCCC1
InChIInChI=1S/C25H26ClN5OS/c1-30(25(18-27)14-6-3-7-15-25)22(32)17-33-24-29-28-23(20-10-12-21(26)13-11-20)31(24)16-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-17H2,1H3
InChIKeyZHJJFVNLFPBKTL-UHFFFAOYSA-N
MW480.04 g/mol
LogP5.42
Rot. Bonds7

About 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide (PubChem CID 31100020) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
PubChem CID31100020
Molecular FormulaC25H26ClN5OS
Molecular Weight480.04 g/mol
Exact Mass479.15
IUPAC Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)C1(C#N)CCCCC1
InChIInChI=1S/C25H26ClN5OS/c1-30(25(18-27)14-6-3-7-15-25)22(32)17-33-24-29-28-23(20-10-12-21(26)13-11-20)31(24)16-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-17H2,1H3
InChIKeyZHJJFVNLFPBKTL-UHFFFAOYSA-N
XLogP5.42
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.04
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide with MolForge

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7989191
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CID 41183664
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 112784841
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
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CID 112785564
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N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 26569678
N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 7870610
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31099993
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4793848
N-(1-cyanocyclohexyl)-N-methyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 18081751
N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37060484

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide (CID 31100020) is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide is CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)C1(C#N)CCCCC1.
What is the InChIKey of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The InChIKey is ZHJJFVNLFPBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5OS/c1-30(25(18-27)14-6-3-7-15-25)22(32)17-33-24-29-28-23(20-10-12-21(26)13-11-20)31(24)16-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-17H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide has a molecular weight of 480.04 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide is sourced from PubChem (CID 31100020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).