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

C17H18N4OS — CID 16757341

IUPAC3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CSc1n[nH]c(Nc2ccc(C)cc2)n1
InChIInChI=1S/C17H18N4OS/c1-12-7-9-14(10-8-12)18-16-19-17(21-20-16)23-11-13-5-3-4-6-15(13)22-2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyNBAWRRSKESPCRE-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.16
Rot. Bonds6

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

3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757341) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757341
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CSc1n[nH]c(Nc2ccc(C)cc2)n1
InChIInChI=1S/C17H18N4OS/c1-12-7-9-14(10-8-12)18-16-19-17(21-20-16)23-11-13-5-3-4-6-15(13)22-2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyNBAWRRSKESPCRE-UHFFFAOYSA-N
XLogP4.16
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine (CID 16757341) is 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine is COc1ccccc1CSc1n[nH]c(Nc2ccc(C)cc2)n1.
What is the InChIKey of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is NBAWRRSKESPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-7-9-14(10-8-12)18-16-19-17(21-20-16)23-11-13-5-3-4-6-15(13)22-2/h3-10H,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine?
3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 326.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methylsulfanyl]-N-(4-methylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).