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

C10H16ClN3O — CID 63384294

IUPAC3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole
SMILESCCOCCCn1c(Cl)nnc1C1CC1
InChIInChI=1S/C10H16ClN3O/c1-2-15-7-3-6-14-9(8-4-5-8)12-13-10(14)11/h8H,2-7H2,1H3
InChIKeyKOOZHQKXAUATOU-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.24
Rot. Bonds6

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

3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole (PubChem CID 63384294) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole
PubChem CID63384294
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole
SMILESCCOCCCn1c(Cl)nnc1C1CC1
InChIInChI=1S/C10H16ClN3O/c1-2-15-7-3-6-14-9(8-4-5-8)12-13-10(14)11/h8H,2-7H2,1H3
InChIKeyKOOZHQKXAUATOU-UHFFFAOYSA-N
XLogP2.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.24
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-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole (CID 63384294) is 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole is CCOCCCn1c(Cl)nnc1C1CC1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole?
The InChIKey is KOOZHQKXAUATOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-2-15-7-3-6-14-9(8-4-5-8)12-13-10(14)11/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole has a molecular weight of 229.71 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 63384294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).