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

C9H15N3O2 — CID 107410773

IUPAC4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCCC1O
InChIInChI=1S/C9H15N3O2/c13-8-4-2-1-3-7(8)5-12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyOAXKKVYQWQULFD-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.12
Rot. Bonds2

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

4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410773) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID107410773
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCCC1O
InChIInChI=1S/C9H15N3O2/c13-8-4-2-1-3-7(8)5-12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyOAXKKVYQWQULFD-UHFFFAOYSA-N
XLogP0.12
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one (CID 107410773) is 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1CCCCC1O.
What is the InChIKey of 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OAXKKVYQWQULFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-8-4-2-1-3-7(8)5-12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14).
What are the key properties of 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 197.24 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).