1-benzyl-4-(2-bromothiophen-3-yl)triazole

C13H10BrN3S — CID 132571161

IUPAC1-benzyl-4-(2-bromothiophen-3-yl)triazole
SMILESBrc1sccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H10BrN3S/c14-13-11(6-7-18-13)12-9-17(16-15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyPRTUIIZLABVDOV-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.82
Rot. Bonds3

About 1-benzyl-4-(2-bromothiophen-3-yl)triazole

1-benzyl-4-(2-bromothiophen-3-yl)triazole (PubChem CID 132571161) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-benzyl-4-(2-bromothiophen-3-yl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(2-bromothiophen-3-yl)triazole
PubChem CID132571161
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name1-benzyl-4-(2-bromothiophen-3-yl)triazole
SMILESBrc1sccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H10BrN3S/c14-13-11(6-7-18-13)12-9-17(16-15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyPRTUIIZLABVDOV-UHFFFAOYSA-N
XLogP3.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-thiophen-2-yltriazole
CID 11715687
2-(1-benzyltriazol-4-yl)benzaldehyde
CID 86652420
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CID 24809363
5-(1-benzyltriazol-4-yl)-1H-pyrimidine-2,4-dione
CID 122373099
6-(1-benzyltriazol-4-yl)-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
CID 155565038
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-benzyl-4-fluorotriazole
CID 102109152
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole
CID 162664075
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
1,4-dibenzyltriazole
CID 56663361

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-bromothiophen-3-yl)triazole?
The IUPAC name of 1-benzyl-4-(2-bromothiophen-3-yl)triazole (CID 132571161) is 1-benzyl-4-(2-bromothiophen-3-yl)triazole.
What is the SMILES notation for 1-benzyl-4-(2-bromothiophen-3-yl)triazole?
The canonical SMILES for 1-benzyl-4-(2-bromothiophen-3-yl)triazole is Brc1sccc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-(2-bromothiophen-3-yl)triazole?
The InChIKey is PRTUIIZLABVDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c14-13-11(6-7-18-13)12-9-17(16-15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2.
What are the key properties of 1-benzyl-4-(2-bromothiophen-3-yl)triazole?
1-benzyl-4-(2-bromothiophen-3-yl)triazole has a molecular weight of 320.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-bromothiophen-3-yl)triazole is sourced from PubChem (CID 132571161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).