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

C11H14N4OS — CID 4725475

IUPAC4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(CNn2c(C)n[nH]c2=S)c1
InChIInChI=1S/C11H14N4OS/c1-8-13-14-11(17)15(8)12-7-9-4-3-5-10(6-9)16-2/h3-6,12H,7H2,1-2H3,(H,14,17)
InChIKeyYFXOSOXEMVMAAI-UHFFFAOYSA-N
MW250.33 g/mol
LogP2.00
Rot. Bonds4

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

4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725475) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4725475
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(CNn2c(C)n[nH]c2=S)c1
InChIInChI=1S/C11H14N4OS/c1-8-13-14-11(17)15(8)12-7-9-4-3-5-10(6-9)16-2/h3-6,12H,7H2,1-2H3,(H,14,17)
InChIKeyYFXOSOXEMVMAAI-UHFFFAOYSA-N
XLogP2.00
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727876
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727767
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725576
4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726490
4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544722
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725511
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727697
2-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
CID 81131728
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80776127

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4725475) is 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cccc(CNn2c(C)n[nH]c2=S)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YFXOSOXEMVMAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-8-13-14-11(17)15(8)12-7-9-4-3-5-10(6-9)16-2/h3-6,12H,7H2,1-2H3,(H,14,17).
What are the key properties of 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).