5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione

C21H23ClN4OS — CID 2361203

IUPAC5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
SMILESCOCCn1c(-c2ccc(Cl)cc2)nn(CN2CCc3ccccc3C2)c1=S
InChIInChI=1S/C21H23ClN4OS/c1-27-13-12-25-20(17-6-8-19(22)9-7-17)23-26(21(25)28)15-24-11-10-16-4-2-3-5-18(16)14-24/h2-9H,10-15H2,1H3
InChIKeyLVAWESKUMVLWKH-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.40
Rot. Bonds6

About 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione (PubChem CID 2361203) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
PubChem CID2361203
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
SMILESCOCCn1c(-c2ccc(Cl)cc2)nn(CN2CCc3ccccc3C2)c1=S
InChIInChI=1S/C21H23ClN4OS/c1-27-13-12-25-20(17-6-8-19(22)9-7-17)23-26(21(25)28)15-24-11-10-16-4-2-3-5-18(16)14-24/h2-9H,10-15H2,1H3
InChIKeyLVAWESKUMVLWKH-UHFFFAOYSA-N
XLogP4.40
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione (CID 2361203) is 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione is COCCn1c(-c2ccc(Cl)cc2)nn(CN2CCc3ccccc3C2)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
The InChIKey is LVAWESKUMVLWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-27-13-12-25-20(17-6-8-19(22)9-7-17)23-26(21(25)28)15-24-11-10-16-4-2-3-5-18(16)14-24/h2-9H,10-15H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione has a molecular weight of 414.96 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2361203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).