2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C14H18N4OS — CID 1122094

IUPAC2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)Cc1nc(SCC(=O)Nc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-10(2)8-12-16-14(18-17-12)20-9-13(19)15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyUHVALHDUBOAHCM-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.73
Rot. Bonds6

About 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1122094) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1122094
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)Cc1nc(SCC(=O)Nc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-10(2)8-12-16-14(18-17-12)20-9-13(19)15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyUHVALHDUBOAHCM-UHFFFAOYSA-N
XLogP2.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1122094) is 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC(C)Cc1nc(SCC(=O)Nc2ccccc2)n[nH]1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is UHVALHDUBOAHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10(2)8-12-16-14(18-17-12)20-9-13(19)15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 290.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1122094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).