N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N6O2S — CID 5432401

IUPACN-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CSc2nnc(CNc3cccc(C)c3)n2C)c1
InChIInChI=1S/C21H24N6O2S/c1-15-6-4-8-17(10-15)22-13-19-24-26-21(27(19)2)30-14-20(28)25-23-12-16-7-5-9-18(11-16)29-3/h4-12,22H,13-14H2,1-3H3,(H,25,28)/b23-12-
InChIKeyNRFZEKOYGJCAPO-FMCGGJTJSA-N
MW424.53 g/mol
LogP2.99
Rot. Bonds9

About N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5432401) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5432401
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CSc2nnc(CNc3cccc(C)c3)n2C)c1
InChIInChI=1S/C21H24N6O2S/c1-15-6-4-8-17(10-15)22-13-19-24-26-21(27(19)2)30-14-20(28)25-23-12-16-7-5-9-18(11-16)29-3/h4-12,22H,13-14H2,1-3H3,(H,25,28)/b23-12-
InChIKeyNRFZEKOYGJCAPO-FMCGGJTJSA-N
XLogP2.99
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6495434
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6873849
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863912
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6873359
N-[(3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 689442
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6865275
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6887095
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 6022803
N-(4-methoxyphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4203727
2-(3-methylanilino)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 4537555
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 19579900
2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 6874522

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5432401) is N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(/C=N\NC(=O)CSc2nnc(CNc3cccc(C)c3)n2C)c1.
What is the InChIKey of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NRFZEKOYGJCAPO-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-15-6-4-8-17(10-15)22-13-19-24-26-21(27(19)2)30-14-20(28)25-23-12-16-7-5-9-18(11-16)29-3/h4-12,22H,13-14H2,1-3H3,(H,25,28)/b23-12-.
What are the key properties of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5432401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).