1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine

C12H15ClN4 — CID 106226670

IUPAC1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2ccc(C)c(Cl)c2)nn1
InChIInChI=1S/C12H15ClN4/c1-3-11(14)12-7-17(16-15-12)9-5-4-8(2)10(13)6-9/h4-7,11H,3,14H2,1-2H3
InChIKeyQLRLHOUWCWUCIO-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.64
Rot. Bonds3

About 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine

1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine (PubChem CID 106226670) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
PubChem CID106226670
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2ccc(C)c(Cl)c2)nn1
InChIInChI=1S/C12H15ClN4/c1-3-11(14)12-7-17(16-15-12)9-5-4-8(2)10(13)6-9/h4-7,11H,3,14H2,1-2H3
InChIKeyQLRLHOUWCWUCIO-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847
1-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]propan-1-amine
CID 106227230
1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
CID 106226938
1-[1-(3-butan-2-yloxyphenyl)triazol-4-yl]propan-1-amine
CID 106227126
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838
(1R)-1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]propan-1-amine
CID 104941641
1-[1-(3-bromo-4-chlorophenyl)triazol-4-yl]ethanamine
CID 114419369
1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine
CID 106227182
1-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]propan-1-ol
CID 113482589
1-(3-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
CID 66216621

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine (CID 106226670) is 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2ccc(C)c(Cl)c2)nn1.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine?
The InChIKey is QLRLHOUWCWUCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-3-11(14)12-7-17(16-15-12)9-5-4-8(2)10(13)6-9/h4-7,11H,3,14H2,1-2H3.
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine?
1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine has a molecular weight of 250.73 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106226670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).