5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

C10H11N3OS — CID 720484

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H11N3OS/c1-14-9-4-2-8(3-5-9)6-15-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyKFYAPEBBSZVGIF-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.11
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 720484) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID720484
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H11N3OS/c1-14-9-4-2-8(3-5-9)6-15-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyKFYAPEBBSZVGIF-UHFFFAOYSA-N
XLogP2.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 720484) is 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is KFYAPEBBSZVGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-14-9-4-2-8(3-5-9)6-15-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 221.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 720484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).