5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole

C13H17N3S — CID 834033

IUPAC5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
SMILESCc1cccc(-c2nc(SCC(C)C)n[nH]2)c1
InChIInChI=1S/C13H17N3S/c1-9(2)8-17-13-14-12(15-16-13)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16)
InChIKeyADMFUOGCCSLPAP-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.53
Rot. Bonds4

About 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole

5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole (PubChem CID 834033) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
PubChem CID834033
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
SMILESCc1cccc(-c2nc(SCC(C)C)n[nH]2)c1
InChIInChI=1S/C13H17N3S/c1-9(2)8-17-13-14-12(15-16-13)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16)
InChIKeyADMFUOGCCSLPAP-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole (CID 834033) is 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole is Cc1cccc(-c2nc(SCC(C)C)n[nH]2)c1.
What is the InChIKey of 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is ADMFUOGCCSLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(2)8-17-13-14-12(15-16-13)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16).
What are the key properties of 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole?
5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 247.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 834033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).