1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol

C14H21F3N4O — CID 86792706

IUPAC1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol
SMILESOC(CN1CCCC1c1nnc2n1CCCCC2)C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c15-14(16,17)11(22)9-20-7-4-5-10(20)13-19-18-12-6-2-1-3-8-21(12)13/h10-11,22H,1-9H2
InChIKeyJQRMYIVFROJLHB-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.06
Rot. Bonds3

About 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 86792706) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol
PubChem CID86792706
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol
SMILESOC(CN1CCCC1c1nnc2n1CCCCC2)C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c15-14(16,17)11(22)9-20-7-4-5-10(20)13-19-18-12-6-2-1-3-8-21(12)13/h10-11,22H,1-9H2
InChIKeyJQRMYIVFROJLHB-UHFFFAOYSA-N
XLogP2.06
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol (CID 86792706) is 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol is OC(CN1CCCC1c1nnc2n1CCCCC2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is JQRMYIVFROJLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c15-14(16,17)11(22)9-20-7-4-5-10(20)13-19-18-12-6-2-1-3-8-21(12)13/h10-11,22H,1-9H2.
What are the key properties of 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 318.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 86792706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).