2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

C13H16ClN5OS — CID 2411651

IUPAC2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H16ClN5OS/c1-2-7-16-11(20)8-21-13-18-17-12(19(13)15)9-3-5-10(14)6-4-9/h3-6H,2,7-8,15H2,1H3,(H,16,20)
InChIKeyGLHJXPLXRIUMEC-UHFFFAOYSA-N
MW325.82 g/mol
LogP1.93
Rot. Bonds6

About 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 2411651) has the molecular formula C13H16ClN5OS and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
PubChem CID2411651
Molecular FormulaC13H16ClN5OS
Molecular Weight325.82 g/mol
Exact Mass325.08
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H16ClN5OS/c1-2-7-16-11(20)8-21-13-18-17-12(19(13)15)9-3-5-10(14)6-4-9/h3-6H,2,7-8,15H2,1H3,(H,16,20)
InChIKeyGLHJXPLXRIUMEC-UHFFFAOYSA-N
XLogP1.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2689525
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7561837
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 2410675
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 2411653
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939410
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2410465
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7170326
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2418297
2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7197180
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 78763376
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (CID 2411651) is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is GLHJXPLXRIUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-2-7-16-11(20)8-21-13-18-17-12(19(13)15)9-3-5-10(14)6-4-9/h3-6H,2,7-8,15H2,1H3,(H,16,20).
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 325.82 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 2411651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).