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

C20H23N3S2 — CID 19721689

IUPAC3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(C)c1CC
InChIInChI=1S/C20H23N3S2/c1-5-10-23-19(18-13-24-15(4)17(18)6-2)21-22-20(23)25-12-16-9-7-8-14(3)11-16/h5,7-9,11,13H,1,6,10,12H2,2-4H3
InChIKeyDKXGCHGWHMCQAK-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.66
Rot. Bonds7

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

3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19721689) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19721689
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC Name3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(C)c1CC
InChIInChI=1S/C20H23N3S2/c1-5-10-23-19(18-13-24-15(4)17(18)6-2)21-22-20(23)25-12-16-9-7-8-14(3)11-16/h5,7-9,11,13H,1,6,10,12H2,2-4H3
InChIKeyDKXGCHGWHMCQAK-UHFFFAOYSA-N
XLogP5.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19732004
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17381638
N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299912
N-(3-chlorophenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263845
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19721747
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
CID 17307593
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19643056
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19721750
3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723715

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19721689) is 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(C)c1CC.
What is the InChIKey of 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is DKXGCHGWHMCQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-5-10-23-19(18-13-24-15(4)17(18)6-2)21-22-20(23)25-12-16-9-7-8-14(3)11-16/h5,7-9,11,13H,1,6,10,12H2,2-4H3.
What are the key properties of 3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 369.56 g/mol, XLogP of 5.66, 7 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)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19721689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).