1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide

C19H13F2N5OS — CID 31772694

IUPAC1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide
SMILESO=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H13F2N5OS/c20-13-6-7-15(21)14(8-13)17-11-28-19(22-17)23-18(27)16-10-26(25-24-16)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,22,23,27)
InChIKeyLQYFXFWNGPSVQM-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.98
Rot. Bonds5

About 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide

1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide (PubChem CID 31772694) has the molecular formula C19H13F2N5OS and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide
PubChem CID31772694
Molecular FormulaC19H13F2N5OS
Molecular Weight397.41 g/mol
Exact Mass397.08
IUPAC Name1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide
SMILESO=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H13F2N5OS/c20-13-6-7-15(21)14(8-13)17-11-28-19(22-17)23-18(27)16-10-26(25-24-16)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,22,23,27)
InChIKeyLQYFXFWNGPSVQM-UHFFFAOYSA-N
XLogP3.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-benzyl-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 31859752
1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55754668
2-bromo-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 8839157
2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 134030412
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 75467949
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529731
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55381218
N-[4-(2-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 17404608
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 18152907

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide (CID 31772694) is 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide is O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide?
The InChIKey is LQYFXFWNGPSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5OS/c20-13-6-7-15(21)14(8-13)17-11-28-19(22-17)23-18(27)16-10-26(25-24-16)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,22,23,27).
What are the key properties of 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide?
1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 31772694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).