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

C18H20N4O3S — CID 16757448

IUPACN-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CSc1n[nH]c(Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H20N4O3S/c1-23-14-7-5-4-6-12(14)11-26-18-20-17(21-22-18)19-13-8-9-15(24-2)16(10-13)25-3/h4-10H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeySVBPPCULWIQVTO-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.87
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 16757448) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID16757448
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CSc1n[nH]c(Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H20N4O3S/c1-23-14-7-5-4-6-12(14)11-26-18-20-17(21-22-18)19-13-8-9-15(24-2)16(10-13)25-3/h4-10H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeySVBPPCULWIQVTO-UHFFFAOYSA-N
XLogP3.87
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 16757448) is N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccccc1CSc1n[nH]c(Nc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is SVBPPCULWIQVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-23-14-7-5-4-6-12(14)11-26-18-20-17(21-22-18)19-13-8-9-15(24-2)16(10-13)25-3/h4-10H,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 372.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).