4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

C12H16N4O3S — CID 4725503

IUPAC4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CNn2cn[nH]c2=S)c(OC)c1OC
InChIInChI=1S/C12H16N4O3S/c1-17-9-5-4-8(10(18-2)11(9)19-3)6-14-16-7-13-15-12(16)20/h4-5,7,14H,6H2,1-3H3,(H,15,20)
InChIKeyHVZGUZXRBFBWBA-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.71
Rot. Bonds6

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

4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4725503) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4725503
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CNn2cn[nH]c2=S)c(OC)c1OC
InChIInChI=1S/C12H16N4O3S/c1-17-9-5-4-8(10(18-2)11(9)19-3)6-14-16-7-13-15-12(16)20/h4-5,7,14H,6H2,1-3H3,(H,15,20)
InChIKeyHVZGUZXRBFBWBA-UHFFFAOYSA-N
XLogP1.71
TPSA73.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727357
4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66544100
4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66543999
N-[(2,3,4-trimethoxyphenyl)methyl]pyrrol-1-amine
CID 79090223
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4727771
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024
4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727396
4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727332
4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727373
4-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66542935
1-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrazol-3-amine
CID 60809473

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 4725503) is 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is COc1ccc(CNn2cn[nH]c2=S)c(OC)c1OC.
What is the InChIKey of 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HVZGUZXRBFBWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-17-9-5-4-8(10(18-2)11(9)19-3)6-14-16-7-13-15-12(16)20/h4-5,7,14H,6H2,1-3H3,(H,15,20).
What are the key properties of 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 296.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).