1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide

C22H21ClN8O2S — CID 6391047

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN8O2S/c1-14(7-8-15-5-3-2-4-6-15)25-27-22(32)19-18(13-34-17-11-9-16(23)10-12-17)31(30-26-19)21-20(24)28-33-29-21/h2-6,9-12H,7-8,13H2,1H3,(H2,24,28)(H,27,32)/b25-14-
InChIKeyZLHQHOUKJVVJIG-QFEZKATASA-N
MW496.98 g/mol
LogP3.92
Rot. Bonds9

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide (PubChem CID 6391047) has the molecular formula C22H21ClN8O2S and a molecular weight of 496.98 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
PubChem CID6391047
Molecular FormulaC22H21ClN8O2S
Molecular Weight496.98 g/mol
Exact Mass496.12
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN8O2S/c1-14(7-8-15-5-3-2-4-6-15)25-27-22(32)19-18(13-34-17-11-9-16(23)10-12-17)31(30-26-19)21-20(24)28-33-29-21/h2-6,9-12H,7-8,13H2,1H3,(H2,24,28)(H,27,32)/b25-14-
InChIKeyZLHQHOUKJVVJIG-QFEZKATASA-N
XLogP3.92
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide (CID 6391047) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide is C/C(CCc1ccccc1)=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
The InChIKey is ZLHQHOUKJVVJIG-QFEZKATASA-N. The full InChI is InChI=1S/C22H21ClN8O2S/c1-14(7-8-15-5-3-2-4-6-15)25-27-22(32)19-18(13-34-17-11-9-16(23)10-12-17)31(30-26-19)21-20(24)28-33-29-21/h2-6,9-12H,7-8,13H2,1H3,(H2,24,28)(H,27,32)/b25-14-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide has a molecular weight of 496.98 g/mol, XLogP of 3.92, 9 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-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6391047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).