1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole

C20H23N3S — CID 164674567

IUPAC1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole
SMILESCc1ccc(CC(CCn2cncn2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23N3S/c1-16-3-7-18(8-4-16)13-20(11-12-23-15-21-14-22-23)24-19-9-5-17(2)6-10-19/h3-10,14-15,20H,11-13H2,1-2H3
InChIKeyRRSKMVGLAXRRBJ-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.69
Rot. Bonds7

About 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole

1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole (PubChem CID 164674567) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole
PubChem CID164674567
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole
SMILESCc1ccc(CC(CCn2cncn2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23N3S/c1-16-3-7-18(8-4-16)13-20(11-12-23-15-21-14-22-23)24-19-9-5-17(2)6-10-19/h3-10,14-15,20H,11-13H2,1-2H3
InChIKeyRRSKMVGLAXRRBJ-UHFFFAOYSA-N
XLogP4.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole (CID 164674567) is 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole is Cc1ccc(CC(CCn2cncn2)Sc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole?
The InChIKey is RRSKMVGLAXRRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-16-3-7-18(8-4-16)13-20(11-12-23-15-21-14-22-23)24-19-9-5-17(2)6-10-19/h3-10,14-15,20H,11-13H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole?
1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole has a molecular weight of 337.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole is sourced from PubChem (CID 164674567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).