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

C15H15N3S2 — CID 937104

IUPAC4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3cccs3)n2C)cc1
InChIInChI=1S/C15H15N3S2/c1-11-5-7-12(8-6-11)10-20-15-17-16-14(18(15)2)13-4-3-9-19-13/h3-9H,10H2,1-2H3
InChIKeyMXFOCXHIGYAOQP-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.14
Rot. Bonds4

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

4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 937104) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID937104
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3cccs3)n2C)cc1
InChIInChI=1S/C15H15N3S2/c1-11-5-7-12(8-6-11)10-20-15-17-16-14(18(15)2)13-4-3-9-19-13/h3-9H,10H2,1-2H3
InChIKeyMXFOCXHIGYAOQP-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
1H-Tetrazole, 1-benzyl-5-(2-thienyl)-
CID 561448
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 937104) is 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is Cc1ccc(CSc2nnc(-c3cccs3)n2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is MXFOCXHIGYAOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-11-5-7-12(8-6-11)10-20-15-17-16-14(18(15)2)13-4-3-9-19-13/h3-9H,10H2,1-2H3.
What are the key properties of 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 301.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 937104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).