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

C13H19N5O — CID 50957143

IUPAC4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc(-c2n[nH]c(=O)n2CC2CCCCC2)n1
InChIInChI=1S/C13H19N5O/c1-17-8-7-11(16-17)12-14-15-13(19)18(12)9-10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,15,19)
InChIKeySBRPZEPNMBUDQD-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.55
Rot. Bonds3

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

4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50957143) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID50957143
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc(-c2n[nH]c(=O)n2CC2CCCCC2)n1
InChIInChI=1S/C13H19N5O/c1-17-8-7-11(16-17)12-14-15-13(19)18(12)9-10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,15,19)
InChIKeySBRPZEPNMBUDQD-UHFFFAOYSA-N
XLogP1.55
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 50979020
4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56705252
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
1-(4-Methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea
CID 71989904
2-Tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one
CID 127878542
(3S)-3-(cyclopropylmethyl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 164639192
4-cyclopentyl-5-(1-ethyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50974327
4-(cyclohexylmethyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50977694
2-[(1-Methylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 176007576
1-(4-Methylcyclohexyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 40036527
4-(cyclohexylmethyl)-5-[1-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50973879
3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 50979844

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one (CID 50957143) is 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one is Cn1ccc(-c2n[nH]c(=O)n2CC2CCCCC2)n1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is SBRPZEPNMBUDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-17-8-7-11(16-17)12-14-15-13(19)18(12)9-10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,15,19).
What are the key properties of 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 261.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(1-methylpyrazol-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50957143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).