3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine

C13H18N4 — CID 82222159

IUPAC3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine
SMILESCc1ccc(-c2cnnn2CCCN)c(C)c1
InChIInChI=1S/C13H18N4/c1-10-4-5-12(11(2)8-10)13-9-15-16-17(13)7-3-6-14/h4-5,8-9H,3,6-7,14H2,1-2H3
InChIKeyDTYJNYVEBNTACL-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.91
Rot. Bonds4

About 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine

3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine (PubChem CID 82222159) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine
PubChem CID82222159
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine
SMILESCc1ccc(-c2cnnn2CCCN)c(C)c1
InChIInChI=1S/C13H18N4/c1-10-4-5-12(11(2)8-10)13-9-15-16-17(13)7-3-6-14/h4-5,8-9H,3,6-7,14H2,1-2H3
InChIKeyDTYJNYVEBNTACL-UHFFFAOYSA-N
XLogP1.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(3,4-difluorophenyl)triazol-1-yl]propan-1-amine
CID 82222589
3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one
CID 82027932
3-(3-bromo-6-methylindazol-2-yl)propan-1-amine
CID 84729921
5-(2,4-dimethylphenyl)-1-methylpyrazole
CID 91605877
3-[5-(4-methylphenyl)tetrazol-1-yl]propan-1-amine
CID 61375593
1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid
CID 82306392
[3-methyl-4-(3-phenyltriazol-4-yl)phenyl]methanamine
CID 114689803
5-[5-(2,4-dimethylphenyl)-1H-imidazol-2-yl]pentan-1-amine
CID 43651179
1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone
CID 165451295
2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline
CID 94963010
3-(3,6-dimethylcarbazol-9-yl)propan-1-amine
CID 58183726
3-(aminomethyl)-6-(2,4-dimethylphenyl)-1-pentylpyridin-2-one
CID 82520208

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine (CID 82222159) is 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine is Cc1ccc(-c2cnnn2CCCN)c(C)c1.
What is the InChIKey of 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine?
The InChIKey is DTYJNYVEBNTACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-4-5-12(11(2)8-10)13-9-15-16-17(13)7-3-6-14/h4-5,8-9H,3,6-7,14H2,1-2H3.
What are the key properties of 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine?
3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine is sourced from PubChem (CID 82222159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).