[1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol

C13H13F3N8O — CID 154754611

IUPAC[1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(NCc3nnnn3CC(F)(F)F)cc2)nn1
InChIInChI=1S/C13H13F3N8O/c14-13(15,16)8-24-12(19-20-22-24)5-17-9-1-3-11(4-2-9)23-6-10(7-25)18-21-23/h1-4,6,17,25H,5,7-8H2
InChIKeyOTOLMCRVYDXQJO-UHFFFAOYSA-N
MW354.30 g/mol
LogP0.92
Rot. Bonds6

About [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol

[1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol (PubChem CID 154754611) has the molecular formula C13H13F3N8O and a molecular weight of 354.30 g/mol. Its IUPAC name is [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol
PubChem CID154754611
Molecular FormulaC13H13F3N8O
Molecular Weight354.30 g/mol
Exact Mass354.12
IUPAC Name[1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(NCc3nnnn3CC(F)(F)F)cc2)nn1
InChIInChI=1S/C13H13F3N8O/c14-13(15,16)8-24-12(19-20-22-24)5-17-9-1-3-11(4-2-9)23-6-10(7-25)18-21-23/h1-4,6,17,25H,5,7-8H2
InChIKeyOTOLMCRVYDXQJO-UHFFFAOYSA-N
XLogP0.92
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol?
The IUPAC name of [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol (CID 154754611) is [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol is OCc1cn(-c2ccc(NCc3nnnn3CC(F)(F)F)cc2)nn1.
What is the InChIKey of [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol?
The InChIKey is OTOLMCRVYDXQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N8O/c14-13(15,16)8-24-12(19-20-22-24)5-17-9-1-3-11(4-2-9)23-6-10(7-25)18-21-23/h1-4,6,17,25H,5,7-8H2.
What are the key properties of [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol?
[1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol has a molecular weight of 354.30 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 154754611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).