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

C10H12ClN3OS — CID 58011790

IUPAC3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)Cn1c(-c2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C10H12ClN3OS/c1-6(2)5-14-9(12-13-10(14)15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeyCYPNGWNVGLXYOE-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.61
Rot. Bonds3

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

3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one (PubChem CID 58011790) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one
PubChem CID58011790
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)Cn1c(-c2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C10H12ClN3OS/c1-6(2)5-14-9(12-13-10(14)15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeyCYPNGWNVGLXYOE-UHFFFAOYSA-N
XLogP2.61
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one (CID 58011790) is 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one is CC(C)Cn1c(-c2ccc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CYPNGWNVGLXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-6(2)5-14-9(12-13-10(14)15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,15).
What are the key properties of 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one?
3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 257.75 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58011790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).