4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide

C20H21N5OS — CID 7959496

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
SMILESCC/C(=N/NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C20H21N5OS/c1-3-18(16-7-5-4-6-8-16)22-23-19(26)17-11-9-15(10-12-17)13-27-20-24-21-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)/b22-18-
InChIKeyLRTJPDGRRQHDSN-PYCFMQQDSA-N
MW379.49 g/mol
LogP3.65
Rot. Bonds7

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide (PubChem CID 7959496) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
PubChem CID7959496
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
SMILESCC/C(=N/NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C20H21N5OS/c1-3-18(16-7-5-4-6-8-16)22-23-19(26)17-11-9-15(10-12-17)13-27-20-24-21-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)/b22-18-
InChIKeyLRTJPDGRRQHDSN-PYCFMQQDSA-N
XLogP3.65
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239850
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 42991368
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9410602
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7991656
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 5207454
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]-2-(phenoxymethyl)benzohydrazide
CID 24513930
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239996
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42991364

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide (CID 7959496) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide is CC/C(=N/NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide?
The InChIKey is LRTJPDGRRQHDSN-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-3-18(16-7-5-4-6-8-16)22-23-19(26)17-11-9-15(10-12-17)13-27-20-24-21-14-25(20)2/h4-12,14H,3,13H2,1-2H3,(H,23,26)/b22-18-.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide has a molecular weight of 379.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide is sourced from PubChem (CID 7959496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).