N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C18H20N4O2S — CID 16757447

IUPACN-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccccc3C)n[nH]2)cc1OC
InChIInChI=1S/C18H20N4O2S/c1-12-6-4-5-7-13(12)11-25-18-20-17(21-22-18)19-14-8-9-15(23-2)16(10-14)24-3/h4-10H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyHBVGHXDAASJJML-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.17
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 16757447) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID16757447
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccccc3C)n[nH]2)cc1OC
InChIInChI=1S/C18H20N4O2S/c1-12-6-4-5-7-13(12)11-25-18-20-17(21-22-18)19-14-8-9-15(23-2)16(10-14)24-3/h4-10H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyHBVGHXDAASJJML-UHFFFAOYSA-N
XLogP4.17
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 16757447) is N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCc3ccccc3C)n[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is HBVGHXDAASJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12-6-4-5-7-13(12)11-25-18-20-17(21-22-18)19-14-8-9-15(23-2)16(10-14)24-3/h4-10H,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 356.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).