4-(3-chloropropyl)-1-(4-phenylbutyl)triazole

C15H20ClN3 — CID 114334578

IUPAC4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
SMILESClCCCc1cn(CCCCc2ccccc2)nn1
InChIInChI=1S/C15H20ClN3/c16-11-6-10-15-13-19(18-17-15)12-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2
InChIKeyVRZODXZPTOGDBJ-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.47
Rot. Bonds8

About 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole

4-(3-chloropropyl)-1-(4-phenylbutyl)triazole (PubChem CID 114334578) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
PubChem CID114334578
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
SMILESClCCCc1cn(CCCCc2ccccc2)nn1
InChIInChI=1S/C15H20ClN3/c16-11-6-10-15-13-19(18-17-15)12-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2
InChIKeyVRZODXZPTOGDBJ-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
[1-(3-phenylpropyl)triazol-4-yl]methanol
CID 62401838
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
1-[2-[4-(3-chloropropyl)triazol-1-yl]ethyl]pyridin-2-one
CID 113374629
1-benzyl-4-pentyltriazole
CID 71590860
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
4-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412253
2-amino-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
CID 114778162
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole?
The IUPAC name of 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole (CID 114334578) is 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole?
The canonical SMILES for 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole is ClCCCc1cn(CCCCc2ccccc2)nn1.
What is the InChIKey of 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole?
The InChIKey is VRZODXZPTOGDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c16-11-6-10-15-13-19(18-17-15)12-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2.
What are the key properties of 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole?
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole has a molecular weight of 277.80 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-(4-phenylbutyl)triazole is sourced from PubChem (CID 114334578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).