2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide

C25H23N5O3S — CID 136906014

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C\c3ccc(O)cc3O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-16-3-7-18(8-4-16)24-28-29-25(30(24)20-10-5-17(2)6-11-20)34-15-23(33)27-26-14-19-9-12-21(31)13-22(19)32/h3-14,31-32H,15H2,1-2H3,(H,27,33)/b26-14-
InChIKeyBIZOUZSDMKKODG-WGARJPEWSA-N
MW473.56 g/mol
LogP4.20
Rot. Bonds7

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 136906014) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID136906014
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C\c3ccc(O)cc3O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-16-3-7-18(8-4-16)24-28-29-25(30(24)20-10-5-17(2)6-11-20)34-15-23(33)27-26-14-19-9-12-21(31)13-22(19)32/h3-14,31-32H,15H2,1-2H3,(H,27,33)/b26-14-
InChIKeyBIZOUZSDMKKODG-WGARJPEWSA-N
XLogP4.20
TPSA112.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642071
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642372
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135641728
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135528388
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757812
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135810964
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135613134
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1391162
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716255
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135841658
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 6887748
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide (CID 136906014) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C\c3ccc(O)cc3O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is BIZOUZSDMKKODG-WGARJPEWSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-16-3-7-18(8-4-16)24-28-29-25(30(24)20-10-5-17(2)6-11-20)34-15-23(33)27-26-14-19-9-12-21(31)13-22(19)32/h3-14,31-32H,15H2,1-2H3,(H,27,33)/b26-14-.
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 473.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136906014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).