3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine

C12H15ClN4 — CID 117167278

IUPAC3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnnn1-c1cccc(Cl)c1
InChIInChI=1S/C12H15ClN4/c1-14-7-3-6-12-9-15-16-17(12)11-5-2-4-10(13)8-11/h2,4-5,8-9,14H,3,6-7H2,1H3
InChIKeySILQECYYTBWNIS-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.07
Rot. Bonds5

About 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine

3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine (PubChem CID 117167278) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine
PubChem CID117167278
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnnn1-c1cccc(Cl)c1
InChIInChI=1S/C12H15ClN4/c1-14-7-3-6-12-9-15-16-17(12)11-5-2-4-10(13)8-11/h2,4-5,8-9,14H,3,6-7H2,1H3
InChIKeySILQECYYTBWNIS-UHFFFAOYSA-N
XLogP2.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-chlorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167260
N-methyl-2-[3-(3-methylphenyl)triazol-4-yl]ethanamine
CID 117167256
3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167403
3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167152
N-(2-methoxyethyl)-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690353
1-[3-(3-chlorophenyl)triazol-4-yl]ethanol
CID 117167214
N-[3-[5-(2-aminoethyl)triazol-1-yl]phenyl]acetamide
CID 82199375
2-[1-(3-chlorophenyl)pyrazol-3-yl]-N-methylethanamine
CID 116818134
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
2-[3-(2-fluorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167132
5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
CID 56772051
3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
CID 105423688

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine (CID 117167278) is 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine is CNCCCc1cnnn1-c1cccc(Cl)c1.
What is the InChIKey of 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is SILQECYYTBWNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-14-7-3-6-12-9-15-16-17(12)11-5-2-4-10(13)8-11/h2,4-5,8-9,14H,3,6-7H2,1H3.
What are the key properties of 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine?
3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 250.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 117167278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).