1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

C11H18F3N3O2 — CID 103147554

IUPAC1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCCCn1ncnc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-2-4-17-10(15-8-16-17)6-9(18)3-5-19-7-11(12,13)14/h8-9,18H,2-7H2,1H3
InChIKeyDWWKWCDSWMGIFX-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.56
Rot. Bonds8

About 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (PubChem CID 103147554) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
PubChem CID103147554
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCCCn1ncnc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-2-4-17-10(15-8-16-17)6-9(18)3-5-19-7-11(12,13)14/h8-9,18H,2-7H2,1H3
InChIKeyDWWKWCDSWMGIFX-UHFFFAOYSA-N
XLogP1.56
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (CID 103147554) is 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is CCCn1ncnc1CC(O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The InChIKey is DWWKWCDSWMGIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-2-4-17-10(15-8-16-17)6-9(18)3-5-19-7-11(12,13)14/h8-9,18H,2-7H2,1H3.
What are the key properties of 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol has a molecular weight of 281.28 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).