5-(3-chloro-4-methylpentyl)-1-phenyltriazole

C14H18ClN3 — CID 114690591

IUPAC5-(3-chloro-4-methylpentyl)-1-phenyltriazole
SMILESCC(C)C(Cl)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C14H18ClN3/c1-11(2)14(15)9-8-13-10-16-17-18(13)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyBOMLNSGJGPJLHH-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.46
Rot. Bonds5

About 5-(3-chloro-4-methylpentyl)-1-phenyltriazole

5-(3-chloro-4-methylpentyl)-1-phenyltriazole (PubChem CID 114690591) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 5-(3-chloro-4-methylpentyl)-1-phenyltriazole.

Molecular Properties

Compound Name5-(3-chloro-4-methylpentyl)-1-phenyltriazole
PubChem CID114690591
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name5-(3-chloro-4-methylpentyl)-1-phenyltriazole
SMILESCC(C)C(Cl)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C14H18ClN3/c1-11(2)14(15)9-8-13-10-16-17-18(13)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyBOMLNSGJGPJLHH-UHFFFAOYSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromobutyl)-1-phenyltriazole
CID 114690605
5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole
CID 114690627
1-(3-phenyltriazol-4-yl)pentan-3-ol
CID 114690535
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
4-methyl-1-(3-phenyltriazol-4-yl)-N-propylpentan-3-amine
CID 114690410
5-(3-bromo-3-phenylpropyl)-1-phenyltriazole
CID 114690630
2-(3-phenyltriazol-4-yl)ethanol
CID 24754561
2-(3-phenyltriazol-4-yl)acetaldehyde
CID 114690061
N,2-dimethyl-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690435
1-(3-phenyltriazol-4-yl)hexan-3-one
CID 114690267
2-methyl-3-(3-phenyltriazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 114690443
N-[(3-phenyltriazol-4-yl)methyl]methanesulfonamide
CID 110874281

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylpentyl)-1-phenyltriazole?
The IUPAC name of 5-(3-chloro-4-methylpentyl)-1-phenyltriazole (CID 114690591) is 5-(3-chloro-4-methylpentyl)-1-phenyltriazole.
What is the SMILES notation for 5-(3-chloro-4-methylpentyl)-1-phenyltriazole?
The canonical SMILES for 5-(3-chloro-4-methylpentyl)-1-phenyltriazole is CC(C)C(Cl)CCc1cnnn1-c1ccccc1.
What is the InChIKey of 5-(3-chloro-4-methylpentyl)-1-phenyltriazole?
The InChIKey is BOMLNSGJGPJLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11(2)14(15)9-8-13-10-16-17-18(13)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of 5-(3-chloro-4-methylpentyl)-1-phenyltriazole?
5-(3-chloro-4-methylpentyl)-1-phenyltriazole has a molecular weight of 263.77 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylpentyl)-1-phenyltriazole is sourced from PubChem (CID 114690591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).