4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one

C10H13N3OS — CID 58011726

IUPAC4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Cn1c(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)14)8-4-3-5-15-8/h3-5,7H,6H2,1-2H3,(H,12,14)
InChIKeyKGLYMXXWHAGFBM-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.96
Rot. Bonds3

About 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one

4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 58011726) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
PubChem CID58011726
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Cn1c(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)14)8-4-3-5-15-8/h3-5,7H,6H2,1-2H3,(H,12,14)
InChIKeyKGLYMXXWHAGFBM-UHFFFAOYSA-N
XLogP1.96
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one (CID 58011726) is 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one is CC(C)Cn1c(-c2cccs2)n[nH]c1=O.
What is the InChIKey of 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is KGLYMXXWHAGFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)14)8-4-3-5-15-8/h3-5,7H,6H2,1-2H3,(H,12,14).
What are the key properties of 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 223.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58011726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).