2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide

C11H12ClN5O3S2 — CID 2662031

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C11H12ClN5O3S2/c1-22(19,20)6-2-3-7(12)8(4-6)14-9(18)5-21-11-15-10(13)16-17-11/h2-4H,5H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyFOFIRDAYFLHLJB-UHFFFAOYSA-N
MW361.84 g/mol
LogP1.17
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide (PubChem CID 2662031) has the molecular formula C11H12ClN5O3S2 and a molecular weight of 361.84 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide
PubChem CID2662031
Molecular FormulaC11H12ClN5O3S2
Molecular Weight361.84 g/mol
Exact Mass361.01
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C11H12ClN5O3S2/c1-22(19,20)6-2-3-7(12)8(4-6)14-9(18)5-21-11-15-10(13)16-17-11/h2-4H,5H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyFOFIRDAYFLHLJB-UHFFFAOYSA-N
XLogP1.17
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide (CID 2662031) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide?
The InChIKey is FOFIRDAYFLHLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3S2/c1-22(19,20)6-2-3-7(12)8(4-6)14-9(18)5-21-11-15-10(13)16-17-11/h2-4H,5H2,1H3,(H,14,18)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide has a molecular weight of 361.84 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 2662031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).