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

C13H16ClN5OS — CID 5131865

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H16ClN5OS/c1-8(2)12-17-18-13(19(12)15)21-7-11(20)16-10-5-3-9(14)4-6-10/h3-6,8H,7,15H2,1-2H3,(H,16,20)
InChIKeyJMTFZSSHJPTGKC-UHFFFAOYSA-N
MW325.83 g/mol
LogP2.50
Rot. Bonds5

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

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 5131865) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID5131865
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H16ClN5OS/c1-8(2)12-17-18-13(19(12)15)21-7-11(20)16-10-5-3-9(14)4-6-10/h3-6,8H,7,15H2,1-2H3,(H,16,20)
InChIKeyJMTFZSSHJPTGKC-UHFFFAOYSA-N
XLogP2.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 39757920
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 7732256
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 39757928
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 2393833
N-(4-chlorophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1457190
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxyphenyl)acetamide
CID 7746453
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 7746436
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 47158205
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7728786
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 7746408

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (CID 5131865) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is CC(C)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is JMTFZSSHJPTGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-8(2)12-17-18-13(19(12)15)21-7-11(20)16-10-5-3-9(14)4-6-10/h3-6,8H,7,15H2,1-2H3,(H,16,20).
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 325.83 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 5131865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).