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

C10H12N4OS — CID 14007621

IUPAC3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cn2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-14-9(11)12-13-10(14)16/h2-5H,6H2,1H3,(H2,11,12)(H,13,16)
InChIKeySEIVWBPEGOEHIU-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.58
Rot. Bonds3

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

3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 14007621) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID14007621
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cn2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-14-9(11)12-13-10(14)16/h2-5H,6H2,1H3,(H2,11,12)(H,13,16)
InChIKeySEIVWBPEGOEHIU-UHFFFAOYSA-N
XLogP1.58
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.58
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

N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 883478
4-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058
4-Benzyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 864561

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 14007621) is 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cn2c(N)n[nH]c2=S)cc1.
What is the InChIKey of 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SEIVWBPEGOEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-14-9(11)12-13-10(14)16/h2-5H,6H2,1H3,(H2,11,12)(H,13,16).
What are the key properties of 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14007621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).