4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one

C9H15N3O2 — CID 106131694

IUPAC4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCC(O)C1
InChIInChI=1S/C9H15N3O2/c13-8-3-1-2-7(4-8)5-12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyMNXMQFYDRZHFII-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.12
Rot. Bonds2

About 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one

4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 106131694) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID106131694
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCC(O)C1
InChIInChI=1S/C9H15N3O2/c13-8-3-1-2-7(4-8)5-12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14)
InChIKeyMNXMQFYDRZHFII-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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Related Compounds

1-[(3-Hydroxycyclohexyl)methyl]-3-(methylideneamino)urea
CID 146626310
4-[2-(2-hydroxyethyl)pentyl]-1H-1,2,4-triazol-5-one
CID 106116968
4-[(3-hydroxycyclopentyl)methyl]-1H-1,2,4-triazol-5-one
CID 106131284
4-[(4-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
CID 106131902
4-[2-(hydroxymethyl)cyclohexyl]-1H-1,2,4-triazol-5-one
CID 106364754
4-[(2-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410773
4-[(2-hydroxycyclopentyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410788
4-[[2-(hydroxymethyl)cyclopentyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410789
4-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410790

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one (CID 106131694) is 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1CCCC(O)C1.
What is the InChIKey of 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MNXMQFYDRZHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-8-3-1-2-7(4-8)5-12-6-10-11-9(12)14/h6-8,13H,1-5H2,(H,11,14).
What are the key properties of 4-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(3-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-[(3-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106131694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).