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

C17H18N4O2S — CID 4726013

IUPAC4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CNn2c(-c3ccccc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C17H18N4O2S/c1-22-14-9-8-12(10-15(14)23-2)11-18-21-16(19-20-17(21)24)13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3,(H,20,24)
InChIKeyDZNIHDDXISPPDH-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.37
Rot. Bonds6

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

4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726013) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID4726013
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CNn2c(-c3ccccc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C17H18N4O2S/c1-22-14-9-8-12(10-15(14)23-2)11-18-21-16(19-20-17(21)24)13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3,(H,20,24)
InChIKeyDZNIHDDXISPPDH-UHFFFAOYSA-N
XLogP3.37
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726150
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541488
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726462
4-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540163
4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545051
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66543116
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727767
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4727804
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 4726013) is 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(CNn2c(-c3ccccc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DZNIHDDXISPPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-14-9-8-12(10-15(14)23-2)11-18-21-16(19-20-17(21)24)13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3,(H,20,24).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 342.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).