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

C14H18N4O — CID 50961384

IUPAC4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccncc2)n1CC1CCCCC1
InChIInChI=1S/C14H18N4O/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19)
InChIKeyIGQQABGDWAYYDM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.21
Rot. Bonds3

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

4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one (PubChem CID 50961384) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
PubChem CID50961384
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccncc2)n1CC1CCCCC1
InChIInChI=1S/C14H18N4O/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19)
InChIKeyIGQQABGDWAYYDM-UHFFFAOYSA-N
XLogP2.21
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one (CID 50961384) is 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccncc2)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The InChIKey is IGQQABGDWAYYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19).
What are the key properties of 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one has a molecular weight of 258.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50961384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).