4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

C19H20FN3S2 — CID 19722138

IUPAC4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C19H20FN3S2/c1-2-23-18(16-12-24-17-6-4-3-5-15(16)17)21-22-19(23)25-11-13-7-9-14(20)10-8-13/h7-10,12H,2-6,11H2,1H3
InChIKeyVMGJPKRONZTCCX-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.34
Rot. Bonds5

About 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (PubChem CID 19722138) has the molecular formula C19H20FN3S2 and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
PubChem CID19722138
Molecular FormulaC19H20FN3S2
Molecular Weight373.52 g/mol
Exact Mass373.11
IUPAC Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C19H20FN3S2/c1-2-23-18(16-12-24-17-6-4-3-5-15(16)17)21-22-19(23)25-11-13-7-9-14(20)10-8-13/h7-10,12H,2-6,11H2,1H3
InChIKeyVMGJPKRONZTCCX-UHFFFAOYSA-N
XLogP5.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642858
3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 17388272
4-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 17383129
N-cyclopropyl-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722239
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19720846
7-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19722224
N-(4-bromophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722176
N-(2-chlorophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722179
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722804
3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19722971

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (CID 19722138) is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2)nnc1-c1csc2c1CCCC2.
What is the InChIKey of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The InChIKey is VMGJPKRONZTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S2/c1-2-23-18(16-12-24-17-6-4-3-5-15(16)17)21-22-19(23)25-11-13-7-9-14(20)10-8-13/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole has a molecular weight of 373.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19722138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).