2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

C17H16N4OS — CID 167764922

IUPAC2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESO=C(CSc1ccccc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H16N4OS/c22-17(11-23-16-4-2-1-3-5-16)19-10-14-6-8-15(9-7-14)21-13-18-12-20-21/h1-9,12-13H,10-11H2,(H,19,22)
InChIKeyAPZDFTXYRXDEPY-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.68
Rot. Bonds6

About 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 167764922) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
PubChem CID167764922
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESO=C(CSc1ccccc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H16N4OS/c22-17(11-23-16-4-2-1-3-5-16)19-10-14-6-8-15(9-7-14)21-13-18-12-20-21/h1-9,12-13H,10-11H2,(H,19,22)
InChIKeyAPZDFTXYRXDEPY-UHFFFAOYSA-N
XLogP2.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55732021
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55795750
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233586
N-[[4-(chloromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233249
2-(1-bromonaphthalen-2-yl)oxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55795776
7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
CID 119866354
N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 27163926
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
2-(4-bromophenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55732144

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 167764922) is 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is O=C(CSc1ccccc1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is APZDFTXYRXDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(11-23-16-4-2-1-3-5-16)19-10-14-6-8-15(9-7-14)21-13-18-12-20-21/h1-9,12-13H,10-11H2,(H,19,22).
What are the key properties of 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 324.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 167764922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).