3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole

C11H12ClN3 — CID 61338485

IUPAC3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H12ClN3/c1-2-3-10-13-11(15-14-10)8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3,(H,13,14,15)
InChIKeyUBCYCGFVOILLER-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.08
Rot. Bonds3

About 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole

3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole (PubChem CID 61338485) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
PubChem CID61338485
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H12ClN3/c1-2-3-10-13-11(15-14-10)8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3,(H,13,14,15)
InChIKeyUBCYCGFVOILLER-UHFFFAOYSA-N
XLogP3.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole (CID 61338485) is 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole is CCCc1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole?
The InChIKey is UBCYCGFVOILLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-2-3-10-13-11(15-14-10)8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3,(H,13,14,15).
What are the key properties of 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole?
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole has a molecular weight of 221.69 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 61338485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).