3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

C17H22ClN3O2 — CID 126651159

IUPAC3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(C2CCCCC2)cc1Cl
InChIInChI=1S/C17H22ClN3O2/c1-11-8-15(23-10-16-19-20-17(22)21(16)2)13(9-14(11)18)12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyJGHYMZNTLMFTNH-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.70
Rot. Bonds4

About 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126651159) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126651159
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(C2CCCCC2)cc1Cl
InChIInChI=1S/C17H22ClN3O2/c1-11-8-15(23-10-16-19-20-17(22)21(16)2)13(9-14(11)18)12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyJGHYMZNTLMFTNH-UHFFFAOYSA-N
XLogP3.70
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126651159) is 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(C2CCCCC2)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JGHYMZNTLMFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-11-8-15(23-10-16-19-20-17(22)21(16)2)13(9-14(11)18)12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3,(H,20,22).
What are the key properties of 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 335.84 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-cyclohexyl-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126651159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).