4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole

C14H19N3O2S — CID 99832350

IUPAC4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole
SMILESCCCCCS(=O)(=O)c1nncn1-c1ccccc1C
InChIInChI=1S/C14H19N3O2S/c1-3-4-7-10-20(18,19)14-16-15-11-17(14)13-9-6-5-8-12(13)2/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyRCQJHQKOVJUVDM-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.54
Rot. Bonds6

About 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole

4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole (PubChem CID 99832350) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole
PubChem CID99832350
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole
SMILESCCCCCS(=O)(=O)c1nncn1-c1ccccc1C
InChIInChI=1S/C14H19N3O2S/c1-3-4-7-10-20(18,19)14-16-15-11-17(14)13-9-6-5-8-12(13)2/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyRCQJHQKOVJUVDM-UHFFFAOYSA-N
XLogP2.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.54
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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Related Compounds

3-[(4-Methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 1778842
3-Benzylsulfanyl-1-phenyl-1,2,4-triazole
CID 772049
3-(methylsulfonyl)-4-phenyl-4H-1,2,4-triazole
CID 877106
2-{[4-(2-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 16227564
3-[[4-(3-Chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
CID 42892070
4-(2-Methylphenyl)-3-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 45669866
3-(benzylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 496957
3-(4-Phenyl-4H-1,2,4-triazol-1-ium-1-yl)propane-1-sulfonate
CID 4217229
3-(m-Tolylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 496958
3-Ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 53523061
4-Phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole
CID 56734520
4-Phenyl-3-propylsulfonyl-1,2,4-triazole
CID 76308638

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole?
The IUPAC name of 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole (CID 99832350) is 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole?
The canonical SMILES for 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole is CCCCCS(=O)(=O)c1nncn1-c1ccccc1C.
What is the InChIKey of 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole?
The InChIKey is RCQJHQKOVJUVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-4-7-10-20(18,19)14-16-15-11-17(14)13-9-6-5-8-12(13)2/h5-6,8-9,11H,3-4,7,10H2,1-2H3.
What are the key properties of 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole?
4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole has a molecular weight of 293.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-pentylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 99832350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).