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

C17H18N4OS — CID 16757238

IUPAC3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CSc1n[nH]c(Nc2ccccc2C)n1
InChIInChI=1S/C17H18N4OS/c1-12-7-3-5-9-14(12)18-16-19-17(21-20-16)23-11-13-8-4-6-10-15(13)22-2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyINLCXQQDEZOCQH-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.16
Rot. Bonds6

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

3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757238) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757238
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CSc1n[nH]c(Nc2ccccc2C)n1
InChIInChI=1S/C17H18N4OS/c1-12-7-3-5-9-14(12)18-16-19-17(21-20-16)23-11-13-8-4-6-10-15(13)22-2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyINLCXQQDEZOCQH-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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Related Compounds

5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9862331
5-(benzylsulfanyl)-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9883247
N-(4-methoxyphenyl)-5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757347
N-(4-methoxyphenyl)-5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9798133
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9861819
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9884688
methyl 4-[(5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755850
5-(benzylsulfanyl)-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757446
N-(3,4-dimethoxyphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 16757447
N-(3,4-dimethoxyphenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 16757449
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757450
5-[(cyclohexylmethyl)sulfanyl]-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757452

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (CID 16757238) is 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is COc1ccccc1CSc1n[nH]c(Nc2ccccc2C)n1.
What is the InChIKey of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is INLCXQQDEZOCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-7-3-5-9-14(12)18-16-19-17(21-20-16)23-11-13-8-4-6-10-15(13)22-2/h3-10H,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
3-[(2-methoxyphenyl)methylsulfanyl]-N-(2-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-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).