1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide

C14H16F3N5O2 — CID 70731965

IUPAC1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCC(O)c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)10-4-2-1-3-9(10)12(23)7-19-13(24)11-8-22(6-5-18)21-20-11/h1-4,8,12,23H,5-7,18H2,(H,19,24)
InChIKeyBIYRGSWTWABETM-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.72
Rot. Bonds6

About 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide (PubChem CID 70731965) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
PubChem CID70731965
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCC(O)c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)10-4-2-1-3-9(10)12(23)7-19-13(24)11-8-22(6-5-18)21-20-11/h1-4,8,12,23H,5-7,18H2,(H,19,24)
InChIKeyBIYRGSWTWABETM-UHFFFAOYSA-N
XLogP0.72
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide (CID 70731965) is 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide is NCCn1cc(C(=O)NCC(O)c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
The InChIKey is BIYRGSWTWABETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c15-14(16,17)10-4-2-1-3-9(10)12(23)7-19-13(24)11-8-22(6-5-18)21-20-11/h1-4,8,12,23H,5-7,18H2,(H,19,24).
What are the key properties of 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide has a molecular weight of 343.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 70731965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).