3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

C21H23N3OS2 — CID 17383805

IUPAC3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(OC)c2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C21H23N3OS2/c1-3-11-24-20(18-14-26-19-10-5-4-9-17(18)19)22-23-21(24)27-13-15-7-6-8-16(12-15)25-2/h3,6-8,12,14H,1,4-5,9-11,13H2,2H3
InChIKeyHJPNNDXSINNMEZ-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.37
Rot. Bonds7

About 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (PubChem CID 17383805) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
PubChem CID17383805
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(OC)c2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C21H23N3OS2/c1-3-11-24-20(18-14-26-19-10-5-4-9-17(18)19)22-23-21(24)27-13-15-7-6-8-16(12-15)25-2/h3,6-8,12,14H,1,4-5,9-11,13H2,2H3
InChIKeyHJPNNDXSINNMEZ-UHFFFAOYSA-N
XLogP5.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (CID 17383805) is 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is C=CCn1c(SCc2cccc(OC)c2)nnc1-c1csc2c1CCCC2.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The InChIKey is HJPNNDXSINNMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-3-11-24-20(18-14-26-19-10-5-4-9-17(18)19)22-23-21(24)27-13-15-7-6-8-16(12-15)25-2/h3,6-8,12,14H,1,4-5,9-11,13H2,2H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole has a molecular weight of 397.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 17383805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).