3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole

C12H14BrN3 — CID 82489304

IUPAC3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C12H14BrN3/c1-8(2)12-14-11(15-16(12)3)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyGKUZKSGUSRFTRU-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.37
Rot. Bonds2

About 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole

3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 82489304) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID82489304
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C12H14BrN3/c1-8(2)12-14-11(15-16(12)3)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyGKUZKSGUSRFTRU-UHFFFAOYSA-N
XLogP3.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 82474574
[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine
CID 82487224
3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 75488615
2-methyl-1-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)propan-1-amine
CID 62721278
2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)propan-1-amine
CID 62723069
3-(4-bromophenyl)-1-methyl-1,2,4-triazole
CID 58371841
2-(4-bromophenyl)-4,6-dichloro-5-propan-2-ylpyrimidine
CID 63612334
5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46528837
2-(4-bromophenyl)-4-propan-2-ylpyrimidine
CID 82489180
N-ethyl-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)propan-1-amine
CID 55123206
2-amino-1-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanol
CID 66167131
3-(4-bromophenyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 150150468

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole (CID 82489304) is 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1nc(-c2ccc(Br)cc2)nn1C.
What is the InChIKey of 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is GKUZKSGUSRFTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-8(2)12-14-11(15-16(12)3)9-4-6-10(13)7-5-9/h4-8H,1-3H3.
What are the key properties of 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole?
3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 280.17 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 82489304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).