N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide

C19H16FN5O2S — CID 53046192

IUPACN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1nc2nc(N(Cc3cccs3)C(=O)c3ccccc3F)[nH]n2c(=O)c1C
InChIInChI=1S/C19H16FN5O2S/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(10-13-6-5-9-28-13)17(27)14-7-3-4-8-15(14)20/h3-9H,10H2,1-2H3,(H,21,22,23)
InChIKeyAQZKAOSFMCRXNV-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.08
Rot. Bonds4

About N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide

N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 53046192) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID53046192
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1nc2nc(N(Cc3cccs3)C(=O)c3ccccc3F)[nH]n2c(=O)c1C
InChIInChI=1S/C19H16FN5O2S/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(10-13-6-5-9-28-13)17(27)14-7-3-4-8-15(14)20/h3-9H,10H2,1-2H3,(H,21,22,23)
InChIKeyAQZKAOSFMCRXNV-UHFFFAOYSA-N
XLogP3.08
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-{[(Dipropylcarbamoyl)methyl]sulfanyl}-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL)benzamide
CID 3261608
N-(4-acetamido-2-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)thiophene-2-carboxamide
CID 135541132
2-phenyl-6-{[5-(trifluoromethyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183875
2-phenyl-7-{[5-(trifluoromethyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184047
4-(4-fluorobenzyl)-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809851
4-(4-fluorobenzyl)-5-[1-(2-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809852
4-(4-fluorobenzyl)-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809910
4-[(4-Fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890577
2-phenyl-6-(3-thienylcarbonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052461
2-fluoro-N-[(E)-[4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 6860870
N-{5,6-Dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 46270594
2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
CID 15947376

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide (CID 53046192) is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide is Cc1nc2nc(N(Cc3cccs3)C(=O)c3ccccc3F)[nH]n2c(=O)c1C.
What is the InChIKey of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is AQZKAOSFMCRXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(10-13-6-5-9-28-13)17(27)14-7-3-4-8-15(14)20/h3-9H,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide?
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 397.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 53046192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).