3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C20H17N3S2 — CID 7207023

IUPAC3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17N3S2/c1-15-9-11-16(12-10-15)14-25-20-22-21-19(18-8-5-13-24-18)23(20)17-6-3-2-4-7-17/h2-13H,14H2,1H3
InChIKeyCUPABMPJIOPMNU-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.60
Rot. Bonds5

About 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 7207023) has the molecular formula C20H17N3S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID7207023
Molecular FormulaC20H17N3S2
Molecular Weight363.51 g/mol
Exact Mass363.09
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17N3S2/c1-15-9-11-16(12-10-15)14-25-20-22-21-19(18-8-5-13-24-18)23(20)17-6-3-2-4-7-17/h2-13H,14H2,1H3
InChIKeyCUPABMPJIOPMNU-UHFFFAOYSA-N
XLogP5.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
N-[(2R)-butan-2-yl]-4-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301586
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38869054
2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283941
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 40715148
2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 23943449
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 7207023) is 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is CUPABMPJIOPMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S2/c1-15-9-11-16(12-10-15)14-25-20-22-21-19(18-8-5-13-24-18)23(20)17-6-3-2-4-7-17/h2-13H,14H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 363.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 7207023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).