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

C12H14ClN5OS — CID 7977956

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CSc1nncn1N
InChIInChI=1S/C12H14ClN5OS/c1-17(6-9-2-4-10(13)5-3-9)11(19)7-20-12-16-15-8-18(12)14/h2-5,8H,6-7,14H2,1H3
InChIKeyXPJQDDXHUUPQNL-UHFFFAOYSA-N
MW311.80 g/mol
LogP1.40
Rot. Bonds5

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide (PubChem CID 7977956) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
PubChem CID7977956
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CSc1nncn1N
InChIInChI=1S/C12H14ClN5OS/c1-17(6-9-2-4-10(13)5-3-9)11(19)7-20-12-16-15-8-18(12)14/h2-5,8H,6-7,14H2,1H3
InChIKeyXPJQDDXHUUPQNL-UHFFFAOYSA-N
XLogP1.40
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 9142166
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7989620
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7879624
N-[(4-chlorophenyl)methyl]-N-methyl-2-methylsulfanylacetamide
CID 112790205
N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42124277
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 84602700
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978076
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978073
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 46546350
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46418624

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide (CID 7977956) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(Cl)cc1)C(=O)CSc1nncn1N.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The InChIKey is XPJQDDXHUUPQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-17(6-9-2-4-10(13)5-3-9)11(19)7-20-12-16-15-8-18(12)14/h2-5,8H,6-7,14H2,1H3.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide has a molecular weight of 311.80 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 7977956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).