3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

C22H21N3S2 — CID 19718704

IUPAC3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc3ccccc23)nnc1-c1csc(CC)c1
InChIInChI=1S/C22H21N3S2/c1-3-12-25-21(18-13-19(4-2)26-15-18)23-24-22(25)27-14-17-10-7-9-16-8-5-6-11-20(16)17/h3,5-11,13,15H,1,4,12,14H2,2H3
InChIKeySEDKPZHVWJZBKY-UHFFFAOYSA-N
MW391.57 g/mol
LogP6.20
Rot. Bonds7

About 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19718704) has the molecular formula C22H21N3S2 and a molecular weight of 391.57 g/mol. Its IUPAC name is 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID19718704
Molecular FormulaC22H21N3S2
Molecular Weight391.57 g/mol
Exact Mass391.12
IUPAC Name3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc3ccccc23)nnc1-c1csc(CC)c1
InChIInChI=1S/C22H21N3S2/c1-3-12-25-21(18-13-19(4-2)26-15-18)23-24-22(25)27-14-17-10-7-9-16-8-5-6-11-20(16)17/h3,5-11,13,15H,1,4,12,14H2,2H3
InChIKeySEDKPZHVWJZBKY-UHFFFAOYSA-N
XLogP6.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.57
LogP ≤ 56.20
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-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719457
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
3-(2-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383755
N-(2-ethylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718775
3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19717830
3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642969
3-(2-ethoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19732011
3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719780
N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719588
2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19718785
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (CID 19718704) is 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc3ccccc23)nnc1-c1csc(CC)c1.
What is the InChIKey of 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is SEDKPZHVWJZBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S2/c1-3-12-25-21(18-13-19(4-2)26-15-18)23-24-22(25)27-14-17-10-7-9-16-8-5-6-11-20(16)17/h3,5-11,13,15H,1,4,12,14H2,2H3.
What are the key properties of 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 391.57 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19718704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).