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

C11H11N5O3 — CID 135715795

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O
InChIInChI=1S/C11H11N5O3/c1-19-9-4-7(2-3-8(9)17)5-13-16-11(18)10-12-6-14-15-10/h2-6,17H,1H3,(H,16,18)(H,12,14,15)/b13-5+
InChIKeyBCQFUPCUUJXOGD-WLRTZDKTSA-N
MW261.24 g/mol
LogP0.28
Rot. Bonds4

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 135715795) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 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 CID135715795
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ncn[nH]2)ccc1O
InChIInChI=1S/C11H11N5O3/c1-19-9-4-7(2-3-8(9)17)5-13-16-11(18)10-12-6-14-15-10/h2-6,17H,1H3,(H,16,18)(H,12,14,15)/b13-5+
InChIKeyBCQFUPCUUJXOGD-WLRTZDKTSA-N
XLogP0.28
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
4-[(4-Amino-5-ethyl-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135547284
3-ethoxy-4-hydroxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829845
2-hydroxy-3-methoxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829862
2-(((4h-1,2,4-Triazol-3-yl)imino)methyl)-6-methoxyphenol
CID 3808113
N-[(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 794777
2-methoxy-5-[(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 5337941
3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 6092828
(E)-5-amino-N'-(2,3-dimethoxybenzylidene)-1H-1,2,4-triazole-3-carbohydrazide
CID 9692186
2-methoxy-6-[(E)-(4H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135647166
N'-(4-hydroxybenzylidene)-1H-1,2,4-triazole-3-carbohydrazide
CID 135801062
N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetohydrazide
CID 9598059

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 135715795) 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.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BCQFUPCUUJXOGD-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-19-9-4-7(2-3-8(9)17)5-13-16-11(18)10-12-6-14-15-10/h2-6,17H,1H3,(H,16,18)(H,12,14,15)/b13-5+.
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 261.24 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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 135715795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).