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

C13H15N5OS — CID 78763499

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C13H15N5OS/c1-2-8-15-11(19)9-20-13-17-16-12(18(13)14)10-6-4-3-5-7-10/h2-7H,1,8-9,14H2,(H,15,19)
InChIKeyGJMTYHPWJSXHTB-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.05
Rot. Bonds6

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

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 78763499) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID78763499
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C13H15N5OS/c1-2-8-15-11(19)9-20-13-17-16-12(18(13)14)10-6-4-3-5-7-10/h2-7H,1,8-9,14H2,(H,15,19)
InChIKeyGJMTYHPWJSXHTB-UHFFFAOYSA-N
XLogP1.05
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 78763376
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2518552
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2606719
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528476
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 78763056
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7590618
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 3461138
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 29338126
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (CID 78763499) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccccc2)n1N.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is GJMTYHPWJSXHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-2-8-15-11(19)9-20-13-17-16-12(18(13)14)10-6-4-3-5-7-10/h2-7H,1,8-9,14H2,(H,15,19).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 289.36 g/mol, XLogP of 1.05, 6 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-prop-2-enylacetamide is sourced from PubChem (CID 78763499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).