1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide

C13H16ClN5O2 — CID 63576428

IUPAC1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide
SMILESCCc1cc(OCCn2cc(C(=O)NN)nn2)ccc1Cl
InChIInChI=1S/C13H16ClN5O2/c1-2-9-7-10(3-4-11(9)14)21-6-5-19-8-12(17-18-19)13(20)16-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,20)
InChIKeyKRVWPNZMJKQBGH-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.18
Rot. Bonds6

About 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide

1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide (PubChem CID 63576428) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide
PubChem CID63576428
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide
SMILESCCc1cc(OCCn2cc(C(=O)NN)nn2)ccc1Cl
InChIInChI=1S/C13H16ClN5O2/c1-2-9-7-10(3-4-11(9)14)21-6-5-19-8-12(17-18-19)13(20)16-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,20)
InChIKeyKRVWPNZMJKQBGH-UHFFFAOYSA-N
XLogP1.18
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide (CID 63576428) is 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide is CCc1cc(OCCn2cc(C(=O)NN)nn2)ccc1Cl.
What is the InChIKey of 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide?
The InChIKey is KRVWPNZMJKQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-2-9-7-10(3-4-11(9)14)21-6-5-19-8-12(17-18-19)13(20)16-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,20).
What are the key properties of 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide?
1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide has a molecular weight of 309.76 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63576428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).