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

C12H14BrN3 — CID 82489305

IUPAC5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(Cc2ccccc2Br)n1
InChIInChI=1S/C12H14BrN3/c1-8(2)12-14-11(15-16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeySZWRNGPUUMQUFH-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.28
Rot. Bonds3

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

5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 82489305) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID82489305
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(Cc2ccccc2Br)n1
InChIInChI=1S/C12H14BrN3/c1-8(2)12-14-11(15-16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeySZWRNGPUUMQUFH-UHFFFAOYSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-2-amine
CID 61337752
5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
CID 79217465
ethane;5-ethyl-3-propan-2-yl-1H-1,2,4-triazole
CID 153344049
2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
CID 19750753
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17028193
2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475779
3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole
CID 82486533
4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
CID 96662513
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115004592
2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 82490108
1-[1-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
CID 131921883
2-[(2-bromophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63612612

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (CID 82489305) is 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(Cc2ccccc2Br)n1.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is SZWRNGPUUMQUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-8(2)12-14-11(15-16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 280.17 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 82489305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).