3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C9H13ClF3N3O — CID 63827792

IUPAC3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCOCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O/c1-6(2)7-14-15-8(10)16(7)3-4-17-5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyVCTXMRQRVPZXQP-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.63
Rot. Bonds5

About 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 63827792) has the molecular formula C9H13ClF3N3O and a molecular weight of 271.67 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID63827792
Molecular FormulaC9H13ClF3N3O
Molecular Weight271.67 g/mol
Exact Mass271.07
IUPAC Name3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCOCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O/c1-6(2)7-14-15-8(10)16(7)3-4-17-5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyVCTXMRQRVPZXQP-UHFFFAOYSA-N
XLogP2.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.63
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-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 63827792) is 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is CC(C)c1nnc(Cl)n1CCOCC(F)(F)F.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is VCTXMRQRVPZXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O/c1-6(2)7-14-15-8(10)16(7)3-4-17-5-9(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 271.67 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63827792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).