N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

C22H22N10O6 — CID 139067416

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O.COc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O
InChIInChI=1S/2C11H11N5O3/c2*1-19-9-4-7(2-3-8(9)17)5-13-16-11(18)10-12-6-14-15-10/h2*2-6,17H,1H3,(H,16,18)(H,12,14,15)/b2*13-5+
InChIKeyPZUHWNMWIWGTIW-SPULKFCOSA-N
MW522.48 g/mol
LogP0.57
Rot. Bonds8

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 139067416) has the molecular formula C22H22N10O6 and a molecular weight of 522.48 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID139067416
Molecular FormulaC22H22N10O6
Molecular Weight522.48 g/mol
Exact Mass522.17
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O.COc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O
InChIInChI=1S/2C11H11N5O3/c2*1-19-9-4-7(2-3-8(9)17)5-13-16-11(18)10-12-6-14-15-10/h2*2-6,17H,1H3,(H,16,18)(H,12,14,15)/b2*13-5+
InChIKeyPZUHWNMWIWGTIW-SPULKFCOSA-N
XLogP0.57
TPSA224.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (CID 139067416) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O.COc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is PZUHWNMWIWGTIW-SPULKFCOSA-N. The full InChI is InChI=1S/2C11H11N5O3/c2*1-19-9-4-7(2-3-8(9)17)5-13-16-11(18)10-12-6-14-15-10/h2*2-6,17H,1H3,(H,16,18)(H,12,14,15)/b2*13-5+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 522.48 g/mol, XLogP of 0.57, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 139067416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).