1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole

C18H18ClN3 — CID 155525370

IUPAC1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
SMILESCCCCn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H18ClN3/c1-2-3-13-22-18(15-7-5-4-6-8-15)20-17(21-22)14-9-11-16(19)12-10-14/h4-12H,2-3,13H2,1H3
InChIKeySQZVWEPRJBIIKH-UHFFFAOYSA-N
MW311.82 g/mol
LogP5.07
Rot. Bonds5

About 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole

1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole (PubChem CID 155525370) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
PubChem CID155525370
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
SMILESCCCCn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H18ClN3/c1-2-3-13-22-18(15-7-5-4-6-8-15)20-17(21-22)14-9-11-16(19)12-10-14/h4-12H,2-3,13H2,1H3
InChIKeySQZVWEPRJBIIKH-UHFFFAOYSA-N
XLogP5.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.82
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole (CID 155525370) is 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole is CCCCn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is SQZVWEPRJBIIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-2-3-13-22-18(15-7-5-4-6-8-15)20-17(21-22)14-9-11-16(19)12-10-14/h4-12H,2-3,13H2,1H3.
What are the key properties of 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole?
1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 311.82 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 155525370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).