4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

C14H21N5O — CID 50973879

IUPAC4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCC(c1n[nH]c(=O)n1CC1CCCCC1)n1cccn1
InChIInChI=1S/C14H21N5O/c1-11(19-9-5-8-15-19)13-16-17-14(20)18(13)10-12-6-3-2-4-7-12/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,17,20)
InChIKeyNWQMPGDPUTZZFA-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.96
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50973879) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID50973879
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCC(c1n[nH]c(=O)n1CC1CCCCC1)n1cccn1
InChIInChI=1S/C14H21N5O/c1-11(19-9-5-8-15-19)13-16-17-14(20)18(13)10-12-6-3-2-4-7-12/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,17,20)
InChIKeyNWQMPGDPUTZZFA-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclohexylmethyl)-5-(1-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50957143
4-ethyl-5-(piperidin-4-ylmethyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50949274
4-ethyl-5-[1-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50949628
4-(cyclohexylmethyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50977694
4-ethyl-5-({1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56866204
1-[1-[(4-Methylcyclohexyl)methyl]pyrazol-3-yl]imidazolidin-2-one
CID 70919580
1-(2-Methylcyclohexyl)-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 47038710
4-propyl-5-(1H-pyrazol-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50981793
4-(cyclohexylmethyl)-5-(1-ethyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50983574
4-ethyl-5-(3-piperidinyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56710644
4-ethyl-5-{1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56715799
3-[1-(Cyclopentylmethyl)piperidin-4-yl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea
CID 56787654

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 50973879) is 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is CC(c1n[nH]c(=O)n1CC1CCCCC1)n1cccn1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NWQMPGDPUTZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-11(19-9-5-8-15-19)13-16-17-14(20)18(13)10-12-6-3-2-4-7-12/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,17,20).
What are the key properties of 4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 275.36 g/mol, XLogP of 1.96, 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-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50973879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).