3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole

C9H16ClN3O — CID 63384244

IUPAC3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole
SMILESCCOCCCn1c(Cl)nnc1CC
InChIInChI=1S/C9H16ClN3O/c1-3-8-11-12-9(10)13(8)6-5-7-14-4-2/h3-7H2,1-2H3
InChIKeySINNPYSUQNDAMP-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.92
Rot. Bonds6

About 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole

3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole (PubChem CID 63384244) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole
PubChem CID63384244
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole
SMILESCCOCCCn1c(Cl)nnc1CC
InChIInChI=1S/C9H16ClN3O/c1-3-8-11-12-9(10)13(8)6-5-7-14-4-2/h3-7H2,1-2H3
InChIKeySINNPYSUQNDAMP-UHFFFAOYSA-N
XLogP1.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole (CID 63384244) is 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole is CCOCCCn1c(Cl)nnc1CC.
What is the InChIKey of 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole?
The InChIKey is SINNPYSUQNDAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-3-8-11-12-9(10)13(8)6-5-7-14-4-2/h3-7H2,1-2H3.
What are the key properties of 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole?
3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole has a molecular weight of 217.70 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole is sourced from PubChem (CID 63384244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).