N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide

C16H14F2N4O2S — CID 121016691

IUPACN-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn(CC(O)c2cccs2)nn1
InChIInChI=1S/C16H14F2N4O2S/c17-11-4-3-10(12(18)6-11)7-19-16(24)13-8-22(21-20-13)9-14(23)15-2-1-5-25-15/h1-6,8,14,23H,7,9H2,(H,19,24)
InChIKeyLFFIQFATPFCPRC-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.28
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide (PubChem CID 121016691) has the molecular formula C16H14F2N4O2S and a molecular weight of 364.38 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide
PubChem CID121016691
Molecular FormulaC16H14F2N4O2S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn(CC(O)c2cccs2)nn1
InChIInChI=1S/C16H14F2N4O2S/c17-11-4-3-10(12(18)6-11)7-19-16(24)13-8-22(21-20-13)9-14(23)15-2-1-5-25-15/h1-6,8,14,23H,7,9H2,(H,19,24)
InChIKeyLFFIQFATPFCPRC-UHFFFAOYSA-N
XLogP2.28
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide (CID 121016691) is N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn(CC(O)c2cccs2)nn1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
The InChIKey is LFFIQFATPFCPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2S/c17-11-4-3-10(12(18)6-11)7-19-16(24)13-8-22(21-20-13)9-14(23)15-2-1-5-25-15/h1-6,8,14,23H,7,9H2,(H,19,24).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide has a molecular weight of 364.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 121016691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).