1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine

C12H16N4 — CID 114419617

IUPAC1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
SMILESCc1ccc(Cn2cc(C(C)N)nn2)cc1
InChIInChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)7-16-8-12(10(2)13)14-15-16/h3-6,8,10H,7,13H2,1-2H3
InChIKeyIHXJMGJWPKBNPA-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.65
Rot. Bonds3

About 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine

1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419617) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
PubChem CID114419617
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
SMILESCc1ccc(Cn2cc(C(C)N)nn2)cc1
InChIInChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)7-16-8-12(10(2)13)14-15-16/h3-6,8,10H,7,13H2,1-2H3
InChIKeyIHXJMGJWPKBNPA-UHFFFAOYSA-N
XLogP1.65
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine
CID 114419689
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
1-[1-(thiophen-3-ylmethyl)triazol-4-yl]ethanamine
CID 114420053
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
1-[1-(quinolin-6-ylmethyl)triazol-4-yl]ethanamine
CID 114419542
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
1-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 114419645
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine (CID 114419617) is 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine is Cc1ccc(Cn2cc(C(C)N)nn2)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is IHXJMGJWPKBNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)7-16-8-12(10(2)13)14-15-16/h3-6,8,10H,7,13H2,1-2H3.
What are the key properties of 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine?
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).