4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one

C14H21N5O — CID 50983574

IUPAC4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCCn1cc(-c2n[nH]c(=O)n2CC2CCCCC2)cn1
InChIInChI=1S/C14H21N5O/c1-2-18-10-12(8-15-18)13-16-17-14(20)19(13)9-11-6-4-3-5-7-11/h8,10-11H,2-7,9H2,1H3,(H,17,20)
InChIKeyQRDYLXOLWSIIGU-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.04
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50983574) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID50983574
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCCn1cc(-c2n[nH]c(=O)n2CC2CCCCC2)cn1
InChIInChI=1S/C14H21N5O/c1-2-18-10-12(8-15-18)13-16-17-14(20)19(13)9-11-6-4-3-5-7-11/h8,10-11H,2-7,9H2,1H3,(H,17,20)
InChIKeyQRDYLXOLWSIIGU-UHFFFAOYSA-N
XLogP2.04
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one 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 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one (CID 50983574) is 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one is CCn1cc(-c2n[nH]c(=O)n2CC2CCCCC2)cn1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is QRDYLXOLWSIIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-2-18-10-12(8-15-18)13-16-17-14(20)19(13)9-11-6-4-3-5-7-11/h8,10-11H,2-7,9H2,1H3,(H,17,20).
What are the key properties of 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 275.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(1-ethylpyrazol-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50983574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).