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

C15H20ClN5OS — CID 2575973

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C15H20ClN5OS/c1-10(2)6-7-18-13(22)9-23-15-20-19-14(21(15)17)11-4-3-5-12(16)8-11/h3-5,8,10H,6-7,9,17H2,1-2H3,(H,18,22)
InChIKeyPAUCZMZFKTTXQV-UHFFFAOYSA-N
MW353.88 g/mol
LogP2.57
Rot. Bonds7

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

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 2575973) has the molecular formula C15H20ClN5OS and a molecular weight of 353.88 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID2575973
Molecular FormulaC15H20ClN5OS
Molecular Weight353.88 g/mol
Exact Mass353.11
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C15H20ClN5OS/c1-10(2)6-7-18-13(22)9-23-15-20-19-14(21(15)17)11-4-3-5-12(16)8-11/h3-5,8,10H,6-7,9,17H2,1-2H3,(H,18,22)
InChIKeyPAUCZMZFKTTXQV-UHFFFAOYSA-N
XLogP2.57
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2575960
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 78622632
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2590804
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2590734
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 2590988
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 78763056
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 4819949
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7397978
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide (CID 2575973) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is PAUCZMZFKTTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5OS/c1-10(2)6-7-18-13(22)9-23-15-20-19-14(21(15)17)11-4-3-5-12(16)8-11/h3-5,8,10H,6-7,9,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 353.88 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 2575973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).