3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one

C15H17N5O3 — CID 1499847

IUPAC3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one
SMILESO=C(c1n[nH]n(N=Cc2ccccc2O)c1=O)N1CCCCC1
InChIInChI=1S/C15H17N5O3/c21-12-7-3-2-6-11(12)10-16-20-15(23)13(17-18-20)14(22)19-8-4-1-5-9-19/h2-3,6-7,10,18,21H,1,4-5,8-9H2
InChIKeyKYPUMBMWDVAJPD-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.79
Rot. Bonds3

About 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one

3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one (PubChem CID 1499847) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one
PubChem CID1499847
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one
SMILESO=C(c1n[nH]n(N=Cc2ccccc2O)c1=O)N1CCCCC1
InChIInChI=1S/C15H17N5O3/c21-12-7-3-2-6-11(12)10-16-20-15(23)13(17-18-20)14(22)19-8-4-1-5-9-19/h2-3,6-7,10,18,21H,1,4-5,8-9H2
InChIKeyKYPUMBMWDVAJPD-UHFFFAOYSA-N
XLogP0.79
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one?
The IUPAC name of 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one (CID 1499847) is 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one.
What is the SMILES notation for 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one?
The canonical SMILES for 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one is O=C(c1n[nH]n(N=Cc2ccccc2O)c1=O)N1CCCCC1.
What is the InChIKey of 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one?
The InChIKey is KYPUMBMWDVAJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c21-12-7-3-2-6-11(12)10-16-20-15(23)13(17-18-20)14(22)19-8-4-1-5-9-19/h2-3,6-7,10,18,21H,1,4-5,8-9H2.
What are the key properties of 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one?
3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one has a molecular weight of 315.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)methylideneamino]-5-(piperidine-1-carbonyl)-2H-triazol-4-one is sourced from PubChem (CID 1499847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).