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

C15H12ClN3 — CID 13028610

IUPAC3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C15H12ClN3/c1-19-15(12-5-3-2-4-6-12)17-14(18-19)11-7-9-13(16)10-8-11/h2-10H,1H3
InChIKeyPKKYCXNAJHUXKM-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.80
Rot. Bonds2

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

3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole (PubChem CID 13028610) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole
PubChem CID13028610
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C15H12ClN3/c1-19-15(12-5-3-2-4-6-12)17-14(18-19)11-7-9-13(16)10-8-11/h2-10H,1H3
InChIKeyPKKYCXNAJHUXKM-UHFFFAOYSA-N
XLogP3.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole (CID 13028610) is 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole is Cn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is PKKYCXNAJHUXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c1-19-15(12-5-3-2-4-6-12)17-14(18-19)11-7-9-13(16)10-8-11/h2-10H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole?
3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 269.74 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 13028610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).