N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide

C19H16ClN5O2S — CID 46270592

IUPACN-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
SMILESCc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)c3cccs3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H16ClN5O2S/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(17(27)15-4-3-9-28-15)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,21,22,23)
InChIKeyUYOIHYCGTIESIV-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.60
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide

N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide (PubChem CID 46270592) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
PubChem CID46270592
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC NameN-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
SMILESCc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)c3cccs3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H16ClN5O2S/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(17(27)15-4-3-9-28-15)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,21,22,23)
InChIKeyUYOIHYCGTIESIV-UHFFFAOYSA-N
XLogP3.60
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide (CID 46270592) is N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide is Cc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)c3cccs3)[nH]n2c(=O)c1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
The InChIKey is UYOIHYCGTIESIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(17(27)15-4-3-9-28-15)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide has a molecular weight of 413.89 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46270592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).