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

C13H8ClN3OS — CID 115806451

IUPAC(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
SMILESO=C(c1ccc(Cl)s1)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H8ClN3OS/c14-12-7-6-11(19-12)13(18)10-8-15-16-17(10)9-4-2-1-3-5-9/h1-8H
InChIKeyDBROGDVXWIPYAN-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.21
Rot. Bonds3

About (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone

(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone (PubChem CID 115806451) has the molecular formula C13H8ClN3OS and a molecular weight of 289.75 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
PubChem CID115806451
Molecular FormulaC13H8ClN3OS
Molecular Weight289.75 g/mol
Exact Mass289.01
IUPAC Name(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
SMILESO=C(c1ccc(Cl)s1)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H8ClN3OS/c14-12-7-6-11(19-12)13(18)10-8-15-16-17(10)9-4-2-1-3-5-9/h1-8H
InChIKeyDBROGDVXWIPYAN-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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Related Compounds

phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(3-phenyltriazol-4-yl)-(1,2,5-thiadiazol-3-yl)methanone
CID 105131202
(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691830
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 106865176
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691
(5-chlorothiophen-2-yl)-(3-propyltriazol-4-yl)methanone
CID 115802433
(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone
CID 105131212
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058
(2-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685541
(6-methyl-2-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114685792

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone (CID 115806451) is (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone is O=C(c1ccc(Cl)s1)c1cnnn1-c1ccccc1.
What is the InChIKey of (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone?
The InChIKey is DBROGDVXWIPYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3OS/c14-12-7-6-11(19-12)13(18)10-8-15-16-17(10)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone?
(5-chlorothiophen-2-yl)-(3-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 (5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 115806451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).