1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine

C12H16N4 — CID 114419243

IUPAC1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine
SMILESCc1cccc(-n2cc(C(C)N)nn2)c1C
InChIInChI=1S/C12H16N4/c1-8-5-4-6-12(9(8)2)16-7-11(10(3)13)14-15-16/h4-7,10H,13H2,1-3H3
InChIKeyARESWPQTNBYZQR-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.90
Rot. Bonds2

About 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine

1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine (PubChem CID 114419243) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine
PubChem CID114419243
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine
SMILESCc1cccc(-n2cc(C(C)N)nn2)c1C
InChIInChI=1S/C12H16N4/c1-8-5-4-6-12(9(8)2)16-7-11(10(3)13)14-15-16/h4-7,10H,13H2,1-3H3
InChIKeyARESWPQTNBYZQR-UHFFFAOYSA-N
XLogP1.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole
CID 81445229
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272
4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
CID 107627363
2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
CID 116734767
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(2,5-difluorophenyl)triazol-4-yl]ethanamine
CID 114419303
1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine
CID 107577951
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
1-[1-(2-methylphenyl)triazol-4-yl]propan-2-amine
CID 117167503
1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine
CID 114419370
4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
CID 82367376
1-(1-naphthalen-1-yltriazol-4-yl)ethanol
CID 81445099

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine (CID 114419243) is 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine is Cc1cccc(-n2cc(C(C)N)nn2)c1C.
What is the InChIKey of 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine?
The InChIKey is ARESWPQTNBYZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-8-5-4-6-12(9(8)2)16-7-11(10(3)13)14-15-16/h4-7,10H,13H2,1-3H3.
What are the key properties of 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine?
1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 114419243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).