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

C11H11Cl3N4 — CID 106226938

IUPAC1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1
InChIInChI=1S/C11H11Cl3N4/c1-2-9(15)10-5-18(17-16-10)11-4-7(13)6(12)3-8(11)14/h3-5,9H,2,15H2,1H3
InChIKeyHOWCCOLNARQCPY-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.64
Rot. Bonds3

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

1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106226938) has the molecular formula C11H11Cl3N4 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
PubChem CID106226938
Molecular FormulaC11H11Cl3N4
Molecular Weight305.60 g/mol
Exact Mass304.00
IUPAC Name1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1
InChIInChI=1S/C11H11Cl3N4/c1-2-9(15)10-5-18(17-16-10)11-4-7(13)6(12)3-8(11)14/h3-5,9H,2,15H2,1H3
InChIKeyHOWCCOLNARQCPY-UHFFFAOYSA-N
XLogP3.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838
1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226670
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 106227192
1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine
CID 106227182
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
(1S)-1-(1-methyltriazol-4-yl)propan-1-amine;hydrochloride
CID 155858601
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
1-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160974

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine (CID 106226938) is 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1.
What is the InChIKey of 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is HOWCCOLNARQCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4/c1-2-9(15)10-5-18(17-16-10)11-4-7(13)6(12)3-8(11)14/h3-5,9H,2,15H2,1H3.
What are the key properties of 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine?
1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 305.60 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106226938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).