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

C17H22N4OS — CID 51141954

IUPAC2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2cccc(C)c2)n1CCC
InChIInChI=1S/C17H22N4OS/c1-4-9-18-15(22)12-23-17-20-19-16(21(17)10-5-2)14-8-6-7-13(3)11-14/h4,6-8,11H,1,5,9-10,12H2,2-3H3,(H,18,22)
InChIKeyQXBVVRDTGZZWLO-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.06
Rot. Bonds8

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

2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 51141954) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID51141954
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2cccc(C)c2)n1CCC
InChIInChI=1S/C17H22N4OS/c1-4-9-18-15(22)12-23-17-20-19-16(21(17)10-5-2)14-8-6-7-13(3)11-14/h4,6-8,11H,1,5,9-10,12H2,2-3H3,(H,18,22)
InChIKeyQXBVVRDTGZZWLO-UHFFFAOYSA-N
XLogP3.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 18077426
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
N-(2,6-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18207852
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112782226
N-(2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7528499
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112776183
N-(ethylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519334
2-[3-[2-(ethylamino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967507
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7681076
3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 78778174
N-cyclopropyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519409

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 51141954) is 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2cccc(C)c2)n1CCC.
What is the InChIKey of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is QXBVVRDTGZZWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-4-9-18-15(22)12-23-17-20-19-16(21(17)10-5-2)14-8-6-7-13(3)11-14/h4,6-8,11H,1,5,9-10,12H2,2-3H3,(H,18,22).
What are the key properties of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 330.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 51141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).