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

C21H24FN3S2 — CID 19722971

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(F)c2)nnc1-c1csc2c1CCC(C)C2
InChIInChI=1S/C21H24FN3S2/c1-3-9-25-20(18-13-26-19-10-14(2)7-8-17(18)19)23-24-21(25)27-12-15-5-4-6-16(22)11-15/h4-6,11,13-14H,3,7-10,12H2,1-2H3
InChIKeyPOPMXBAGWBUUSM-UHFFFAOYSA-N
MW401.58 g/mol
LogP5.97
Rot. Bonds6

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

3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole (PubChem CID 19722971) has the molecular formula C21H24FN3S2 and a molecular weight of 401.58 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
PubChem CID19722971
Molecular FormulaC21H24FN3S2
Molecular Weight401.58 g/mol
Exact Mass401.14
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(F)c2)nnc1-c1csc2c1CCC(C)C2
InChIInChI=1S/C21H24FN3S2/c1-3-9-25-20(18-13-26-19-10-14(2)7-8-17(18)19)23-24-21(25)27-12-15-5-4-6-16(22)11-15/h4-6,11,13-14H,3,7-10,12H2,1-2H3
InChIKeyPOPMXBAGWBUUSM-UHFFFAOYSA-N
XLogP5.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19723101
3-[(4-chlorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19722965
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722804
methyl 2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19723090
N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723066
N-(4-ethylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723047
2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19723060
3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 17388272
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
CID 29055901
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
CID 27527165
2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19723094

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole (CID 19722971) is 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole is CCCn1c(SCc2cccc(F)c2)nnc1-c1csc2c1CCC(C)C2.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole?
The InChIKey is POPMXBAGWBUUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3S2/c1-3-9-25-20(18-13-26-19-10-14(2)7-8-17(18)19)23-24-21(25)27-12-15-5-4-6-16(22)11-15/h4-6,11,13-14H,3,7-10,12H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole?
3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole has a molecular weight of 401.58 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19722971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).