2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile

C11H10N4OS — CID 71793580

IUPAC2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
SMILESN#CCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C11H10N4OS/c12-5-6-14-11(16)15(8-3-4-8)10(13-14)9-2-1-7-17-9/h1-2,7-8H,3-4,6H2
InChIKeyHYPAFBFCHBXPEG-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.63
Rot. Bonds3

About 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile

2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile (PubChem CID 71793580) has the molecular formula C11H10N4OS and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
PubChem CID71793580
Molecular FormulaC11H10N4OS
Molecular Weight246.29 g/mol
Exact Mass246.06
IUPAC Name2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
SMILESN#CCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C11H10N4OS/c12-5-6-14-11(16)15(8-3-4-8)10(13-14)9-2-1-7-17-9/h1-2,7-8H,3-4,6H2
InChIKeyHYPAFBFCHBXPEG-UHFFFAOYSA-N
XLogP1.63
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile (CID 71793580) is 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile is N#CCn1nc(-c2cccs2)n(C2CC2)c1=O.
What is the InChIKey of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile?
The InChIKey is HYPAFBFCHBXPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-5-6-14-11(16)15(8-3-4-8)10(13-14)9-2-1-7-17-9/h1-2,7-8H,3-4,6H2.
What are the key properties of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile?
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile has a molecular weight of 246.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile is sourced from PubChem (CID 71793580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).