2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole

C15H14F3N5O — CID 138001082

IUPAC2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(CN3CCC(c4ncn[nH]4)C3)nc2c1
InChIInChI=1S/C15H14F3N5O/c16-15(17,18)10-1-2-12-11(5-10)21-13(24-12)7-23-4-3-9(6-23)14-19-8-20-22-14/h1-2,5,8-9H,3-4,6-7H2,(H,19,20,22)
InChIKeyQUVAZVUHAOKYJK-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.95
Rot. Bonds3

About 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole

2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 138001082) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID138001082
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(CN3CCC(c4ncn[nH]4)C3)nc2c1
InChIInChI=1S/C15H14F3N5O/c16-15(17,18)10-1-2-12-11(5-10)21-13(24-12)7-23-4-3-9(6-23)14-19-8-20-22-14/h1-2,5,8-9H,3-4,6-7H2,(H,19,20,22)
InChIKeyQUVAZVUHAOKYJK-UHFFFAOYSA-N
XLogP2.95
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 138001082) is 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(CN3CCC(c4ncn[nH]4)C3)nc2c1.
What is the InChIKey of 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is QUVAZVUHAOKYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O/c16-15(17,18)10-1-2-12-11(5-10)21-13(24-12)7-23-4-3-9(6-23)14-19-8-20-22-14/h1-2,5,8-9H,3-4,6-7H2,(H,19,20,22).
What are the key properties of 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 337.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 138001082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).