3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C19H15ClFN3S2 — CID 19723414

IUPAC3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1csc2ccccc12
InChIInChI=1S/C19H15ClFN3S2/c1-2-24-18(15-11-25-17-6-4-3-5-14(15)17)22-23-19(24)26-10-12-7-8-13(21)9-16(12)20/h3-9,11H,2,10H2,1H3
InChIKeyHCXNOBZKIJFUIK-UHFFFAOYSA-N
MW403.94 g/mol
LogP6.26
Rot. Bonds5

About 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 19723414) has the molecular formula C19H15ClFN3S2 and a molecular weight of 403.94 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID19723414
Molecular FormulaC19H15ClFN3S2
Molecular Weight403.94 g/mol
Exact Mass403.04
IUPAC Name3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1csc2ccccc12
InChIInChI=1S/C19H15ClFN3S2/c1-2-24-18(15-11-25-17-6-4-3-5-14(15)17)22-23-19(24)26-10-12-7-8-13(21)9-16(12)20/h3-9,11H,2,10H2,1H3
InChIKeyHCXNOBZKIJFUIK-UHFFFAOYSA-N
XLogP6.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.94
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642857
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723537
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723721
3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723715
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642398
2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723431
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724330
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 57475369
methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19723468
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17299871

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 19723414) is 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is HCXNOBZKIJFUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3S2/c1-2-24-18(15-11-25-17-6-4-3-5-14(15)17)22-23-19(24)26-10-12-7-8-13(21)9-16(12)20/h3-9,11H,2,10H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 403.94 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 19723414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).