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

C10H11N3S — CID 719019

IUPAC5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H11N3S/c1-8-2-4-9(5-3-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyHOZZBLHTOQAIBU-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.41
Rot. Bonds3

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

5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 719019) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID719019
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H11N3S/c1-8-2-4-9(5-3-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyHOZZBLHTOQAIBU-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 719019) is 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is Cc1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is HOZZBLHTOQAIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-8-2-4-9(5-3-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13).
What are the key properties of 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 205.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 719019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).