N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

C18H14ClN5O3S — CID 46337919

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3S/c19-12-5-3-11(4-6-12)9-20-16(26)10-28-18-22-17(13-2-1-7-27-13)21-14-8-15(25)23-24(14)18/h1-8H,9-10H2,(H,20,26)(H,23,25)
InChIKeyKVVUORTVNGVKJG-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.74
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (PubChem CID 46337919) has the molecular formula C18H14ClN5O3S and a molecular weight of 415.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
PubChem CID46337919
Molecular FormulaC18H14ClN5O3S
Molecular Weight415.86 g/mol
Exact Mass415.05
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3S/c19-12-5-3-11(4-6-12)9-20-16(26)10-28-18-22-17(13-2-1-7-27-13)21-14-8-15(25)23-24(14)18/h1-8H,9-10H2,(H,20,26)(H,23,25)
InChIKeyKVVUORTVNGVKJG-UHFFFAOYSA-N
XLogP2.74
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_pyridine_A(1)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942609
2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942291
N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 46679609
5-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
CID 46337815
N-[(4-fluorophenyl)methyl]-2-[[2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 71907012
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 20942541
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650299
2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942398
(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322332
N-(3-chloro-2-methylphenyl)-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942594
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2595050
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135888164

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (CID 46337919) is N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The InChIKey is KVVUORTVNGVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S/c19-12-5-3-11(4-6-12)9-20-16(26)10-28-18-22-17(13-2-1-7-27-13)21-14-8-15(25)23-24(14)18/h1-8H,9-10H2,(H,20,26)(H,23,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide has a molecular weight of 415.86 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 46337919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).