3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole

C12H12BrN3 — CID 107984344

IUPAC3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1cccc(-c2nncn2C2CC2)c1Br
InChIInChI=1S/C12H12BrN3/c1-8-3-2-4-10(11(8)13)12-15-14-7-16(12)9-5-6-9/h2-4,7,9H,5-6H2,1H3
InChIKeyHVGFIXZOPUICOO-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.35
Rot. Bonds2

About 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole

3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 107984344) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID107984344
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1cccc(-c2nncn2C2CC2)c1Br
InChIInChI=1S/C12H12BrN3/c1-8-3-2-4-10(11(8)13)12-15-14-7-16(12)9-5-6-9/h2-4,7,9H,5-6H2,1H3
InChIKeyHVGFIXZOPUICOO-UHFFFAOYSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-methylaniline
CID 62694901
3-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115394081
4-cyclopropyl-3-(2,4-dibromophenyl)-1,2,4-triazole
CID 107944051
4-cyclopropyl-3-(3,4-dimethylphenyl)-1,2,4-triazole
CID 115394164
2-(4-cyclohexyl-1,2,4-triazol-3-yl)-N-methylaniline
CID 62710243
3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole
CID 115394139
2-bromo-1-[2-(2-bromo-3-methylphenyl)phenyl]-3-methylbenzene
CID 147690466
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-fluoroaniline
CID 62696432
3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 82773685
4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
CID 115394156
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107984338
1-(4-cyclopropyl-1,2,4-triazol-3-yl)ethanamine
CID 62696618

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole (CID 107984344) is 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole is Cc1cccc(-c2nncn2C2CC2)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is HVGFIXZOPUICOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-8-3-2-4-10(11(8)13)12-15-14-7-16(12)9-5-6-9/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 278.15 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 107984344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).