[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C13H17BrN4 — CID 112592986

IUPAC[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2C(C)C)cc1Br
InChIInChI=1S/C13H17BrN4/c1-8(2)18-12(7-15)16-17-13(18)10-5-4-9(3)11(14)6-10/h4-6,8H,7,15H2,1-3H3
InChIKeyNULPWRUOUBHXIT-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.06
Rot. Bonds3

About [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592986) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID112592986
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2C(C)C)cc1Br
InChIInChI=1S/C13H17BrN4/c1-8(2)18-12(7-15)16-17-13(18)10-5-4-9(3)11(14)6-10/h4-6,8H,7,15H2,1-3H3
InChIKeyNULPWRUOUBHXIT-UHFFFAOYSA-N
XLogP3.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 107995976
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112593050
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine
CID 81472362
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
[5-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301594
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096
5-(3-bromo-4-methylphenyl)-2-tert-butyl-3-propan-2-ylimidazol-4-amine
CID 105410336
[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 114020296
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]methanamine
CID 107915560
[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943875

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 112592986) is [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is Cc1ccc(-c2nnc(CN)n2C(C)C)cc1Br.
What is the InChIKey of [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NULPWRUOUBHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-8(2)18-12(7-15)16-17-13(18)10-5-4-9(3)11(14)6-10/h4-6,8H,7,15H2,1-3H3.
What are the key properties of [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 309.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).