1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine

C12H15BrN4 — CID 79543050

IUPAC1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1Cc1cccc(Br)c1
InChIInChI=1S/C12H15BrN4/c1-8(2)11-12(14)15-16-17(11)7-9-4-3-5-10(13)6-9/h3-6,8H,7,14H2,1-2H3
InChIKeyARYMRTRPJCVSIX-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.79
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine

1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine (PubChem CID 79543050) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine
PubChem CID79543050
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1Cc1cccc(Br)c1
InChIInChI=1S/C12H15BrN4/c1-8(2)11-12(14)15-16-17(11)7-9-4-3-5-10(13)6-9/h3-6,8H,7,14H2,1-2H3
InChIKeyARYMRTRPJCVSIX-UHFFFAOYSA-N
XLogP2.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-1-[(3-bromophenyl)methyl]-5-propan-2-ylpyrazole
CID 66437746
1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-amine
CID 63276741
4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410344
N-[1-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085946
1-[(2-ethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
CID 79542255
3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410113
5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
CID 7386131
1-[(3-chlorophenyl)methyl]-5-methyltriazol-4-amine
CID 79542116
4-amino-2-[(3-bromophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
CID 113363200
1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile
CID 63787909
[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine
CID 66441405
(1S)-1-[3-[(3-bromophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942801

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine (CID 79543050) is 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine is CC(C)c1c(N)nnn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine?
The InChIKey is ARYMRTRPJCVSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-8(2)11-12(14)15-16-17(11)7-9-4-3-5-10(13)6-9/h3-6,8H,7,14H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine?
1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine has a molecular weight of 295.18 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79543050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).