(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone

C13H8BrN3OS — CID 105131212

IUPAC(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone
SMILESO=C(c1csc(Br)c1)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H8BrN3OS/c14-12-6-9(8-19-12)13(18)11-7-15-16-17(11)10-4-2-1-3-5-10/h1-8H
InChIKeyDOVOHKNIDMBTRA-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.32
Rot. Bonds3

About (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone

(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone (PubChem CID 105131212) has the molecular formula C13H8BrN3OS and a molecular weight of 334.20 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone
PubChem CID105131212
Molecular FormulaC13H8BrN3OS
Molecular Weight334.20 g/mol
Exact Mass332.96
IUPAC Name(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone
SMILESO=C(c1csc(Br)c1)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H8BrN3OS/c14-12-6-9(8-19-12)13(18)11-7-15-16-17(11)10-4-2-1-3-5-10/h1-8H
InChIKeyDOVOHKNIDMBTRA-UHFFFAOYSA-N
XLogP3.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
CID 115806451
(3-phenyltriazol-4-yl)-(1,2,5-thiadiazol-3-yl)methanone
CID 105131202
(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691816
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114686118
(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691830
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685545
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058
(2-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685541

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone?
The IUPAC name of (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone (CID 105131212) is (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone is O=C(c1csc(Br)c1)c1cnnn1-c1ccccc1.
What is the InChIKey of (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone?
The InChIKey is DOVOHKNIDMBTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3OS/c14-12-6-9(8-19-12)13(18)11-7-15-16-17(11)10-4-2-1-3-5-10/h1-8H.
What are the key properties of (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone?
(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone has a molecular weight of 334.20 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 105131212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).