(3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone

C13H8ClN3OS — CID 107361590

IUPAC(3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)c1sccc1Cl
InChIInChI=1S/C13H8ClN3OS/c14-10-6-7-19-13(10)12(18)11-8-15-17(16-11)9-4-2-1-3-5-9/h1-8H
InChIKeyUKPLDXLQUAKYBU-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.21
Rot. Bonds3

About (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone

(3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone (PubChem CID 107361590) has the molecular formula C13H8ClN3OS and a molecular weight of 289.75 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone
PubChem CID107361590
Molecular FormulaC13H8ClN3OS
Molecular Weight289.75 g/mol
Exact Mass289.01
IUPAC Name(3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)c1sccc1Cl
InChIInChI=1S/C13H8ClN3OS/c14-10-6-7-19-13(10)12(18)11-8-15-17(16-11)9-4-2-1-3-5-9/h1-8H
InChIKeyUKPLDXLQUAKYBU-UHFFFAOYSA-N
XLogP3.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone (CID 107361590) is (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)n1)c1sccc1Cl.
What is the InChIKey of (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone?
The InChIKey is UKPLDXLQUAKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3OS/c14-10-6-7-19-13(10)12(18)11-8-15-17(16-11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone?
(3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone has a molecular weight of 289.75 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 107361590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).