2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione

C19H21ClN4OS2 — CID 9171964

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 9171964) has the molecular formula C19H21ClN4OS2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
• PubChem CID: 9171964
• Molecular Formula: C19H21ClN4OS2
• Molecular Weight: 420.99 g/mol
• Exact Mass: 420.08
• IUPAC Name: 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
• SMILES: C=CCn1c(-c2ccc(OC)cc2)nn(CN(C)Cc2ccc(Cl)s2)c1=S
• InChI: InChI=1S/C19H21ClN4OS2/c1-4-11-23-18(14-5-7-15(25-3)8-6-14)21-24(19(23)26)13-22(2)12-16-9-10-17(20)27-16/h4-10H,1,11-13H2,2-3H3
• InChIKey: ARSPZZBRSJTYJJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 35.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.99
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 9171964) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(-c2ccc(OC)cc2)nn(CN(C)Cc2ccc(Cl)s2)c1=S.

What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione?

The InChIKey is ARSPZZBRSJTYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS2/c1-4-11-23-18(14-5-7-15(25-3)8-6-14)21-24(19(23)26)13-22(2)12-16-9-10-17(20)27-16/h4-10H,1,11-13H2,2-3H3.

What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione?

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 420.99 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9171964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).