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

C14H21N5O — CID 50977694

IUPAC4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCn2cccn2)n1CC1CCCCC1
InChIInChI=1S/C14H21N5O/c20-14-17-16-13(7-10-18-9-4-8-15-18)19(14)11-12-5-2-1-3-6-12/h4,8-9,12H,1-3,5-7,10-11H2,(H,17,20)
InChIKeyVHSRKSNPNHSOKD-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.59
Rot. Bonds5

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

4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50977694) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID50977694
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCn2cccn2)n1CC1CCCCC1
InChIInChI=1S/C14H21N5O/c20-14-17-16-13(7-10-18-9-4-8-15-18)19(14)11-12-5-2-1-3-6-12/h4,8-9,12H,1-3,5-7,10-11H2,(H,17,20)
InChIKeyVHSRKSNPNHSOKD-UHFFFAOYSA-N
XLogP1.59
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.59
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-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56866204
1-(2-Cyclopentylethyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)urea
CID 47069473
4-allyl-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50958064
4-(cyclohexylmethyl)-5-[1-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50973879
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
1-(2-cyclopentylethyl)-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea
CID 52348627
1-(2-cyclopentylethyl)-3-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]urea
CID 52348628
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-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56866523

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 50977694) is 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CCn2cccn2)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VHSRKSNPNHSOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c20-14-17-16-13(7-10-18-9-4-8-15-18)19(14)11-12-5-2-1-3-6-12/h4,8-9,12H,1-3,5-7,10-11H2,(H,17,20).
What are the key properties of 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 275.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50977694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).