3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

C12H14N6O3 — CID 6092828

IUPAC3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2nc(N)n[nH]2)c1OC
InChIInChI=1S/C12H14N6O3/c1-20-8-5-3-4-7(9(8)21-2)6-14-17-11(19)10-15-12(13)18-16-10/h3-6H,1-2H3,(H,17,19)(H3,13,15,16,18)/b14-6-
InChIKeyCHFPGPDMWFQAPO-NSIKDUERSA-N
MW290.28 g/mol
LogP0.17
Rot. Bonds5

About 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 6092828) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID6092828
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2nc(N)n[nH]2)c1OC
InChIInChI=1S/C12H14N6O3/c1-20-8-5-3-4-7(9(8)21-2)6-14-17-11(19)10-15-12(13)18-16-10/h3-6H,1-2H3,(H,17,19)(H3,13,15,16,18)/b14-6-
InChIKeyCHFPGPDMWFQAPO-NSIKDUERSA-N
XLogP0.17
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (CID 6092828) is 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is COc1cccc(/C=N\NC(=O)c2nc(N)n[nH]2)c1OC.
What is the InChIKey of 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CHFPGPDMWFQAPO-NSIKDUERSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-20-8-5-3-4-7(9(8)21-2)6-14-17-11(19)10-15-12(13)18-16-10/h3-6H,1-2H3,(H,17,19)(H3,13,15,16,18)/b14-6-.
What are the key properties of 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 6092828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).