4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one

C8H13N3O2 — CID 107410752

IUPAC4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC(O)CC1
InChIInChI=1S/C8H13N3O2/c12-7-3-1-6(2-4-7)11-5-9-10-8(11)13/h5-7,12H,1-4H2,(H,10,13)
InChIKeyUPMGLXAIDJATME-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.05
Rot. Bonds1

About 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one

4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410752) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one
PubChem CID107410752
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC(O)CC1
InChIInChI=1S/C8H13N3O2/c12-7-3-1-6(2-4-7)11-5-9-10-8(11)13/h5-7,12H,1-4H2,(H,10,13)
InChIKeyUPMGLXAIDJATME-UHFFFAOYSA-N
XLogP0.05
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one (CID 107410752) is 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1CCC(O)CC1.
What is the InChIKey of 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UPMGLXAIDJATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c12-7-3-1-6(2-4-7)11-5-9-10-8(11)13/h5-7,12H,1-4H2,(H,10,13).
What are the key properties of 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one?
4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one has a molecular weight of 183.21 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).