3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

C18H21N3S2 — CID 19720846

IUPAC3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(C)cc2)nnc1-c1csc(C)c1C
InChIInChI=1S/C18H21N3S2/c1-5-21-17(16-11-22-14(4)13(16)3)19-20-18(21)23-10-15-8-6-12(2)7-9-15/h6-9,11H,5,10H2,1-4H3
InChIKeyZERUSTUQVZNLDK-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.24
Rot. Bonds5

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

3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19720846) has the molecular formula C18H21N3S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19720846
Molecular FormulaC18H21N3S2
Molecular Weight343.52 g/mol
Exact Mass343.12
IUPAC Name3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(C)cc2)nnc1-c1csc(C)c1C
InChIInChI=1S/C18H21N3S2/c1-5-21-17(16-11-22-14(4)13(16)3)19-20-18(21)23-10-15-8-6-12(2)7-9-15/h6-9,11H,5,10H2,1-4H3
InChIKeyZERUSTUQVZNLDK-UHFFFAOYSA-N
XLogP5.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642858
3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721302
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642863
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642861
ethyl 2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19720965
2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19720848
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723721
3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 17300614
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722138
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642857
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 19720846) is 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(C)cc2)nnc1-c1csc(C)c1C.
What is the InChIKey of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZERUSTUQVZNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S2/c1-5-21-17(16-11-22-14(4)13(16)3)19-20-18(21)23-10-15-8-6-12(2)7-9-15/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 343.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19720846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).