3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol

C7H7F6N3O — CID 10706650

IUPAC3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol
SMILESOCCCn1c(C(F)(F)F)nnc1C(F)(F)F
InChIInChI=1S/C7H7F6N3O/c8-6(9,10)4-14-15-5(7(11,12)13)16(4)2-1-3-17/h17H,1-3H2
InChIKeyHSZJBUMROOYLSN-UHFFFAOYSA-N
MW263.14 g/mol
LogP1.70
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol

3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol (PubChem CID 10706650) has the molecular formula C7H7F6N3O and a molecular weight of 263.14 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol
PubChem CID10706650
Molecular FormulaC7H7F6N3O
Molecular Weight263.14 g/mol
Exact Mass263.05
IUPAC Name3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol
SMILESOCCCn1c(C(F)(F)F)nnc1C(F)(F)F
InChIInChI=1S/C7H7F6N3O/c8-6(9,10)4-14-15-5(7(11,12)13)16(4)2-1-3-17/h17H,1-3H2
InChIKeyHSZJBUMROOYLSN-UHFFFAOYSA-N
XLogP1.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol (CID 10706650) is 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol is OCCCn1c(C(F)(F)F)nnc1C(F)(F)F.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol?
The InChIKey is HSZJBUMROOYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6N3O/c8-6(9,10)4-14-15-5(7(11,12)13)16(4)2-1-3-17/h17H,1-3H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol?
3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol has a molecular weight of 263.14 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol is sourced from PubChem (CID 10706650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).