3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole

C11H20ClN3O — CID 63389299

IUPAC3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CCOCCC(C)C
InChIInChI=1S/C11H20ClN3O/c1-4-10-13-14-11(12)15(10)6-8-16-7-5-9(2)3/h9H,4-8H2,1-3H3
InChIKeyXWJFLATTZGAIQN-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.56
Rot. Bonds7

About 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole

3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole (PubChem CID 63389299) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole
PubChem CID63389299
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CCOCCC(C)C
InChIInChI=1S/C11H20ClN3O/c1-4-10-13-14-11(12)15(10)6-8-16-7-5-9(2)3/h9H,4-8H2,1-3H3
InChIKeyXWJFLATTZGAIQN-UHFFFAOYSA-N
XLogP2.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.56
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-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole (CID 63389299) is 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole is CCc1nnc(Cl)n1CCOCCC(C)C.
What is the InChIKey of 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole?
The InChIKey is XWJFLATTZGAIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-4-10-13-14-11(12)15(10)6-8-16-7-5-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole?
3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole has a molecular weight of 245.75 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-[2-(3-methylbutoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63389299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).