4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole

C12H15N3OS — CID 75374713

IUPAC4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole
SMILESCOCCSCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3OS/c1-16-7-8-17-10-11-9-13-15(14-11)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyTXAKUNSJVQAYIC-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.15
Rot. Bonds6

About 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole

4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole (PubChem CID 75374713) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole
PubChem CID75374713
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole
SMILESCOCCSCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3OS/c1-16-7-8-17-10-11-9-13-15(14-11)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyTXAKUNSJVQAYIC-UHFFFAOYSA-N
XLogP2.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
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 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole?
The IUPAC name of 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole (CID 75374713) is 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole.
What is the SMILES notation for 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole?
The canonical SMILES for 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole is COCCSCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole?
The InChIKey is TXAKUNSJVQAYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-16-7-8-17-10-11-9-13-15(14-11)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole?
4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole has a molecular weight of 249.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole is sourced from PubChem (CID 75374713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).