1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole

C16H18ClN5 — CID 131943362

IUPAC1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole
SMILESCc1[nH]nc(CCc2ncnn2Cc2ccccc2Cl)c1C
InChIInChI=1S/C16H18ClN5/c1-11-12(2)20-21-15(11)7-8-16-18-10-19-22(16)9-13-5-3-4-6-14(13)17/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyLXJILRPZXWIQEQ-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.10
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole

1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole (PubChem CID 131943362) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole
PubChem CID131943362
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole
SMILESCc1[nH]nc(CCc2ncnn2Cc2ccccc2Cl)c1C
InChIInChI=1S/C16H18ClN5/c1-11-12(2)20-21-15(11)7-8-16-18-10-19-22(16)9-13-5-3-4-6-14(13)17/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyLXJILRPZXWIQEQ-UHFFFAOYSA-N
XLogP3.10
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole (CID 131943362) is 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole is Cc1[nH]nc(CCc2ncnn2Cc2ccccc2Cl)c1C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole?
The InChIKey is LXJILRPZXWIQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-11-12(2)20-21-15(11)7-8-16-18-10-19-22(16)9-13-5-3-4-6-14(13)17/h3-6,10H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole?
1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole has a molecular weight of 315.81 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 131943362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).