2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine

C12H16N4S — CID 599163

IUPAC2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine
SMILESCc1nn(-c2ccccc2)nc1CSCCN
InChIInChI=1S/C12H16N4S/c1-10-12(9-17-8-7-13)15-16(14-10)11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3
InChIKeyUFXVKTBHEBTSEE-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.77
Rot. Bonds5

About 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine

2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine (PubChem CID 599163) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine
PubChem CID599163
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine
SMILESCc1nn(-c2ccccc2)nc1CSCCN
InChIInChI=1S/C12H16N4S/c1-10-12(9-17-8-7-13)15-16(14-10)11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3
InChIKeyUFXVKTBHEBTSEE-UHFFFAOYSA-N
XLogP1.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine (CID 599163) is 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine is Cc1nn(-c2ccccc2)nc1CSCCN.
What is the InChIKey of 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine?
The InChIKey is UFXVKTBHEBTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-10-12(9-17-8-7-13)15-16(14-10)11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3.
What are the key properties of 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine?
2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine has a molecular weight of 248.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 599163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).