3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole

C14H13N3S2 — CID 663344

IUPAC3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C14H13N3S2/c1-17-13(12-8-5-9-18-12)15-16-14(17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyZCDJJCRHQLWCOY-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.84
Rot. Bonds4

About 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole

3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 663344) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID663344
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C14H13N3S2/c1-17-13(12-8-5-9-18-12)15-16-14(17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyZCDJJCRHQLWCOY-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.84
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-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
6,6-dimethyl-3-phenyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 946523
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
5-({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole
CID 1007749

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 663344) is 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cn1c(SCc2ccccc2)nnc1-c1cccs1.
What is the InChIKey of 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is ZCDJJCRHQLWCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-17-13(12-8-5-9-18-12)15-16-14(17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 287.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 663344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).