4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one

C15H23N5O — CID 50969320

IUPAC4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(C)c1Cc1n[nH]c(=O)n1CC1CCCCC1
InChIInChI=1S/C15H23N5O/c1-10-13(11(2)17-16-10)8-14-18-19-15(21)20(14)9-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,16,17)(H,19,21)
InChIKeyPSHLHLSGMOAFTD-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.08
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50969320) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50969320
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(C)c1Cc1n[nH]c(=O)n1CC1CCCCC1
InChIInChI=1S/C15H23N5O/c1-10-13(11(2)17-16-10)8-14-18-19-15(21)20(14)9-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,16,17)(H,19,21)
InChIKeyPSHLHLSGMOAFTD-UHFFFAOYSA-N
XLogP2.08
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one (CID 50969320) is 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(C)c1Cc1n[nH]c(=O)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PSHLHLSGMOAFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-10-13(11(2)17-16-10)8-14-18-19-15(21)20(14)9-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,16,17)(H,19,21).
What are the key properties of 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 289.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50969320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).