3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

C11H14N4OS — CID 646207

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C)n2N)cc1
InChIInChI=1S/C11H14N4OS/c1-8-13-14-11(15(8)12)17-7-9-3-5-10(16-2)6-4-9/h3-6H,7,12H2,1-2H3
InChIKeyCLMOJFWZFPCOPS-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.60
Rot. Bonds4

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

3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 646207) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID646207
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C)n2N)cc1
InChIInChI=1S/C11H14N4OS/c1-8-13-14-11(15(8)12)17-7-9-3-5-10(16-2)6-4-9/h3-6H,7,12H2,1-2H3
InChIKeyCLMOJFWZFPCOPS-UHFFFAOYSA-N
XLogP1.60
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 646207) is 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(C)n2N)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is CLMOJFWZFPCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-8-13-14-11(15(8)12)17-7-9-3-5-10(16-2)6-4-9/h3-6H,7,12H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 250.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 646207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).