1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide

C13H18N6O2 — CID 63584328

IUPAC1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide
SMILESCOc1cccc(N(C)CCn2cc(C(=O)NN)nn2)c1
InChIInChI=1S/C13H18N6O2/c1-18(10-4-3-5-11(8-10)21-2)6-7-19-9-12(16-17-19)13(20)15-14/h3-5,8-9H,6-7,14H2,1-2H3,(H,15,20)
InChIKeyXINVSICJSPSPDD-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.03
Rot. Bonds6

About 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide

1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide (PubChem CID 63584328) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide
PubChem CID63584328
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide
SMILESCOc1cccc(N(C)CCn2cc(C(=O)NN)nn2)c1
InChIInChI=1S/C13H18N6O2/c1-18(10-4-3-5-11(8-10)21-2)6-7-19-9-12(16-17-19)13(20)15-14/h3-5,8-9H,6-7,14H2,1-2H3,(H,15,20)
InChIKeyXINVSICJSPSPDD-UHFFFAOYSA-N
XLogP0.03
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide (CID 63584328) is 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide is COc1cccc(N(C)CCn2cc(C(=O)NN)nn2)c1.
What is the InChIKey of 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide?
The InChIKey is XINVSICJSPSPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-18(10-4-3-5-11(8-10)21-2)6-7-19-9-12(16-17-19)13(20)15-14/h3-5,8-9H,6-7,14H2,1-2H3,(H,15,20).
What are the key properties of 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide?
1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide has a molecular weight of 290.33 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63584328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).