3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole

C9H16ClN3O — CID 63383638

IUPAC3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCOCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C9H16ClN3O/c1-4-14-6-5-13-8(7(2)3)11-12-9(13)10/h7H,4-6H2,1-3H3
InChIKeySHOAYIVNDQKKNU-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.09
Rot. Bonds5

About 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63383638) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63383638
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCOCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C9H16ClN3O/c1-4-14-6-5-13-8(7(2)3)11-12-9(13)10/h7H,4-6H2,1-3H3
InChIKeySHOAYIVNDQKKNU-UHFFFAOYSA-N
XLogP2.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.09
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-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole (CID 63383638) is 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole is CCOCCn1c(Cl)nnc1C(C)C.
What is the InChIKey of 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is SHOAYIVNDQKKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-4-14-6-5-13-8(7(2)3)11-12-9(13)10/h7H,4-6H2,1-3H3.
What are the key properties of 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 217.70 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63383638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).