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

C18H21N3S2 — CID 19721463

IUPAC3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1c(-c2nnc(SCc3ccccc3C)n2C)csc1C
InChIInChI=1S/C18H21N3S2/c1-5-15-13(3)22-11-16(15)17-19-20-18(21(17)4)23-10-14-9-7-6-8-12(14)2/h6-9,11H,5,10H2,1-4H3
InChIKeyNLKBDXLOISLUOV-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.02
Rot. Bonds5

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

3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19721463) has the molecular formula C18H21N3S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19721463
Molecular FormulaC18H21N3S2
Molecular Weight343.52 g/mol
Exact Mass343.12
IUPAC Name3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1c(-c2nnc(SCc3ccccc3C)n2C)csc1C
InChIInChI=1S/C18H21N3S2/c1-5-15-13(3)22-11-16(15)17-19-20-18(21(17)4)23-10-14-9-7-6-8-12(14)2/h6-9,11H,5,10H2,1-4H3
InChIKeyNLKBDXLOISLUOV-UHFFFAOYSA-N
XLogP5.02
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 ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17299871
4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19722010
N-(2-chlorophenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721515
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19721534
2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19720775
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19721531
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
N-(4-acetylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721550
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19721536
3-(4-butoxyphenyl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17384132
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 17266635
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19721535

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 19721463) is 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCc1c(-c2nnc(SCc3ccccc3C)n2C)csc1C.
What is the InChIKey of 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is NLKBDXLOISLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S2/c1-5-15-13(3)22-11-16(15)17-19-20-18(21(17)4)23-10-14-9-7-6-8-12(14)2/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 343.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19721463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).