3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C20H17Cl2FN4OS — CID 3894016

IUPAC3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C20H17Cl2FN4OS/c1-2-9-27-18(11-24-19(28)14-5-8-16(21)17(22)10-14)25-26-20(27)29-12-13-3-6-15(23)7-4-13/h2-8,10H,1,9,11-12H2,(H,24,28)
InChIKeyQHDUEIBUUPBBPB-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.13
Rot. Bonds8

About 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3894016) has the molecular formula C20H17Cl2FN4OS and a molecular weight of 451.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3894016
Molecular FormulaC20H17Cl2FN4OS
Molecular Weight451.35 g/mol
Exact Mass450.05
IUPAC Name3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C20H17Cl2FN4OS/c1-2-9-27-18(11-24-19(28)14-5-8-16(21)17(22)10-14)25-26-20(27)29-12-13-3-6-15(23)7-4-13/h2-8,10H,1,9,11-12H2,(H,24,28)
InChIKeyQHDUEIBUUPBBPB-UHFFFAOYSA-N
XLogP5.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4012258
3,4-dichloro-N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360096
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126366985
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide
CID 126359932
4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3976393
3,4-dichloro-N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347776
N-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495386
methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358678
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
4-fluoro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4235054
3,4-dichloro-N-[2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3944431

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3894016) is 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is QHDUEIBUUPBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4OS/c1-2-9-27-18(11-24-19(28)14-5-8-16(21)17(22)10-14)25-26-20(27)29-12-13-3-6-15(23)7-4-13/h2-8,10H,1,9,11-12H2,(H,24,28).
What are the key properties of 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 451.35 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3894016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).