4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one

C10H17N3O — CID 127797786

IUPAC4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(CC2CCCCC2)c1=O
InChIInChI=1S/C10H17N3O/c1-12-10(14)13(8-11-12)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyBAZICZSUVQZUGT-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.16
Rot. Bonds2

About 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one

4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 127797786) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID127797786
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(CC2CCCCC2)c1=O
InChIInChI=1S/C10H17N3O/c1-12-10(14)13(8-11-12)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyBAZICZSUVQZUGT-UHFFFAOYSA-N
XLogP1.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one (CID 127797786) is 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one is Cn1ncn(CC2CCCCC2)c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is BAZICZSUVQZUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-12-10(14)13(8-11-12)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3.
What are the key properties of 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 195.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 127797786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).