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

C17H17N5OS — CID 662703

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1
InChIInChI=1S/C17H17N5OS/c1-12-6-5-9-14(10-12)19-15(23)11-24-17-21-20-16(22(17)18)13-7-3-2-4-8-13/h2-10H,11,18H2,1H3,(H,19,23)
InChIKeyDOYRFUVDLDGMGN-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.70
Rot. Bonds5

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

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 662703) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID662703
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1
InChIInChI=1S/C17H17N5OS/c1-12-6-5-9-14(10-12)19-15(23)11-24-17-21-20-16(22(17)18)13-7-3-2-4-8-13/h2-10H,11,18H2,1H3,(H,19,23)
InChIKeyDOYRFUVDLDGMGN-UHFFFAOYSA-N
XLogP2.70
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 662703) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is DOYRFUVDLDGMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-6-5-9-14(10-12)19-15(23)11-24-17-21-20-16(22(17)18)13-7-3-2-4-8-13/h2-10H,11,18H2,1H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 339.42 g/mol, XLogP of 2.70, 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-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 662703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).