3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

C21H18ClN3OS2 — CID 2139588

IUPAC3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCOc1ccc2c(Cl)c(-c3nnc(SC/C=C/c4ccccc4)n3C)sc2c1
InChIInChI=1S/C21H18ClN3OS2/c1-25-20(19-18(22)16-11-10-15(26-2)13-17(16)28-19)23-24-21(25)27-12-6-9-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3/b9-6+
InChIKeyCXVUYSFKGAQQTG-RMKNXTFCSA-N
MW427.98 g/mol
LogP6.16
Rot. Bonds6

About 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (PubChem CID 2139588) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
PubChem CID2139588
Molecular FormulaC21H18ClN3OS2
Molecular Weight427.98 g/mol
Exact Mass427.06
IUPAC Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCOc1ccc2c(Cl)c(-c3nnc(SC/C=C/c4ccccc4)n3C)sc2c1
InChIInChI=1S/C21H18ClN3OS2/c1-25-20(19-18(22)16-11-10-15(26-2)13-17(16)28-19)23-24-21(25)27-12-6-9-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3/b9-6+
InChIKeyCXVUYSFKGAQQTG-RMKNXTFCSA-N
XLogP6.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (CID 2139588) is 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is COc1ccc2c(Cl)c(-c3nnc(SC/C=C/c4ccccc4)n3C)sc2c1.
What is the InChIKey of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The InChIKey is CXVUYSFKGAQQTG-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c1-25-20(19-18(22)16-11-10-15(26-2)13-17(16)28-19)23-24-21(25)27-12-6-9-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3/b9-6+.
What are the key properties of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole has a molecular weight of 427.98 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 2139588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).