4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H19N5O3S — CID 1273031

IUPAC4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2N=Cc2cccn2C)cc(OC)c1OC
InChIInChI=1S/C17H19N5O3S/c1-21-7-5-6-12(21)10-18-22-16(19-20-17(22)26)11-8-13(23-2)15(25-4)14(9-11)24-3/h5-10H,1-4H3,(H,20,26)
InChIKeyOXYMTUAPHIXAGJ-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.85
Rot. Bonds6

About 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1273031) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1273031
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2N=Cc2cccn2C)cc(OC)c1OC
InChIInChI=1S/C17H19N5O3S/c1-21-7-5-6-12(21)10-18-22-16(19-20-17(22)26)11-8-13(23-2)15(25-4)14(9-11)24-3/h5-10H,1-4H3,(H,20,26)
InChIKeyOXYMTUAPHIXAGJ-UHFFFAOYSA-N
XLogP2.85
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione 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

4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6884907
4-[(1-methylpyrrol-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 931487
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135915559
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238675
3-(4-tert-butylphenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869917
4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 11834486
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6864732
4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1320725
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1273031) is 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2N=Cc2cccn2C)cc(OC)c1OC.
What is the InChIKey of 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OXYMTUAPHIXAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-21-7-5-6-12(21)10-18-22-16(19-20-17(22)26)11-8-13(23-2)15(25-4)14(9-11)24-3/h5-10H,1-4H3,(H,20,26).
What are the key properties of 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 373.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1273031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).