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

C13H18N6OS — CID 4867803

IUPAC2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2ccc(C)n2)n1C
InChIInChI=1S/C13H18N6OS/c1-4-6-14-12(20)9-21-13-16-15-11(18(13)3)8-19-7-5-10(2)17-19/h4-5,7H,1,6,8-9H2,2-3H3,(H,14,20)
InChIKeyOOVGRBMDEWSXID-UHFFFAOYSA-N
MW306.40 g/mol
LogP0.76
Rot. Bonds7

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

2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 4867803) has the molecular formula C13H18N6OS and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID4867803
Molecular FormulaC13H18N6OS
Molecular Weight306.40 g/mol
Exact Mass306.13
IUPAC Name2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2ccc(C)n2)n1C
InChIInChI=1S/C13H18N6OS/c1-4-6-14-12(20)9-21-13-16-15-11(18(13)3)8-19-7-5-10(2)17-19/h4-5,7H,1,6,8-9H2,2-3H3,(H,14,20)
InChIKeyOOVGRBMDEWSXID-UHFFFAOYSA-N
XLogP0.76
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 4867803) is 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(Cn2ccc(C)n2)n1C.
What is the InChIKey of 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is OOVGRBMDEWSXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-4-6-14-12(20)9-21-13-16-15-11(18(13)3)8-19-7-5-10(2)17-19/h4-5,7H,1,6,8-9H2,2-3H3,(H,14,20).
What are the key properties of 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 306.40 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 4867803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).