N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

C12H13N5O3 — CID 794243

IUPACN-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2ncn[nH]2)cc1O
InChIInChI=1S/C12H13N5O3/c1-2-20-10-4-3-8(5-9(10)18)6-14-17-12(19)11-13-7-15-16-11/h3-7,18H,2H2,1H3,(H,17,19)(H,13,15,16)
InChIKeyGMQACBZLLJOGPK-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.67
Rot. Bonds5

About N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 794243) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID794243
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2ncn[nH]2)cc1O
InChIInChI=1S/C12H13N5O3/c1-2-20-10-4-3-8(5-9(10)18)6-14-17-12(19)11-13-7-15-16-11/h3-7,18H,2H2,1H3,(H,17,19)(H,13,15,16)
InChIKeyGMQACBZLLJOGPK-UHFFFAOYSA-N
XLogP0.67
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
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
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
N-[(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 794777
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-ethoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458812
N'-(4-hydroxybenzylidene)-1H-1,2,4-triazole-3-carbohydrazide
CID 135801062
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 135715795
3-[(4-Hydroxy-3-methoxyphenyl)methylenehydrazinocarbonyl]-(1H)-1,2,4-Triazole
CID 139067416
2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate
CID 139178135

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (CID 794243) is N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is CCOc1ccc(C=NNC(=O)c2ncn[nH]2)cc1O.
What is the InChIKey of N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GMQACBZLLJOGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-20-10-4-3-8(5-9(10)18)6-14-17-12(19)11-13-7-15-16-11/h3-7,18H,2H2,1H3,(H,17,19)(H,13,15,16).
What are the key properties of N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 275.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 794243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).