1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide

C20H16ClFN8O2S — CID 3712611

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN8O2S/c1-11(12-2-6-14(22)7-3-12)24-26-20(31)17-16(10-33-15-8-4-13(21)5-9-15)30(29-25-17)19-18(23)27-32-28-19/h2-9H,10H2,1H3,(H2,23,27)(H,26,31)
InChIKeyDPQYWSXLMOQCQW-UHFFFAOYSA-N
MW486.92 g/mol
LogP3.47
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 3712611) has the molecular formula C20H16ClFN8O2S and a molecular weight of 486.92 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide
PubChem CID3712611
Molecular FormulaC20H16ClFN8O2S
Molecular Weight486.92 g/mol
Exact Mass486.08
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN8O2S/c1-11(12-2-6-14(22)7-3-12)24-26-20(31)17-16(10-33-15-8-4-13(21)5-9-15)30(29-25-17)19-18(23)27-32-28-19/h2-9H,10H2,1H3,(H2,23,27)(H,26,31)
InChIKeyDPQYWSXLMOQCQW-UHFFFAOYSA-N
XLogP3.47
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 135484251
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135484321
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 3987238
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 5217968
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6140885
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
CID 6391047
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]triazole-4-carboxamide
CID 6368401
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6064749
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2045742
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
CID 3742873
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 3284077
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 45054085

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide (CID 3712611) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide?
The InChIKey is DPQYWSXLMOQCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN8O2S/c1-11(12-2-6-14(22)7-3-12)24-26-20(31)17-16(10-33-15-8-4-13(21)5-9-15)30(29-25-17)19-18(23)27-32-28-19/h2-9H,10H2,1H3,(H2,23,27)(H,26,31).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 486.92 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3712611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).