3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole

C16H20ClN3 — CID 63385644

IUPAC3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole
SMILESCC1CCCCC1Cn1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C16H20ClN3/c1-12-7-5-6-10-14(12)11-20-15(18-19-16(20)17)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3
InChIKeySRRINWYNGYSKKS-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.42
Rot. Bonds3

About 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole

3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole (PubChem CID 63385644) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole
PubChem CID63385644
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole
SMILESCC1CCCCC1Cn1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C16H20ClN3/c1-12-7-5-6-10-14(12)11-20-15(18-19-16(20)17)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3
InChIKeySRRINWYNGYSKKS-UHFFFAOYSA-N
XLogP4.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole (CID 63385644) is 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole is CC1CCCCC1Cn1c(Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole?
The InChIKey is SRRINWYNGYSKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-12-7-5-6-10-14(12)11-20-15(18-19-16(20)17)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3.
What are the key properties of 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole?
3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole has a molecular weight of 289.81 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 63385644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).