3-chloro-4-phenyl-5-propyl-1,2,4-triazole

C11H12ClN3 — CID 63384640

IUPAC3-chloro-4-phenyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1-c1ccccc1
InChIInChI=1S/C11H12ClN3/c1-2-6-10-13-14-11(12)15(10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyNINGRAZNLFTCLW-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.87
Rot. Bonds3

About 3-chloro-4-phenyl-5-propyl-1,2,4-triazole

3-chloro-4-phenyl-5-propyl-1,2,4-triazole (PubChem CID 63384640) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-chloro-4-phenyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-phenyl-5-propyl-1,2,4-triazole
PubChem CID63384640
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name3-chloro-4-phenyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1-c1ccccc1
InChIInChI=1S/C11H12ClN3/c1-2-6-10-13-14-11(12)15(10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyNINGRAZNLFTCLW-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-phenyl-5-propyl-1,2,4-triazole (CID 63384640) is 3-chloro-4-phenyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-phenyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-phenyl-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1-c1ccccc1.
What is the InChIKey of 3-chloro-4-phenyl-5-propyl-1,2,4-triazole?
The InChIKey is NINGRAZNLFTCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-2-6-10-13-14-11(12)15(10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 3-chloro-4-phenyl-5-propyl-1,2,4-triazole?
3-chloro-4-phenyl-5-propyl-1,2,4-triazole has a molecular weight of 221.69 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63384640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).