N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide

C18H19BrN4O2S2 — CID 55844119

About N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide

N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide (PubChem CID 55844119) has the molecular formula C18H19BrN4O2S2 and a molecular weight of 467.41 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
• PubChem CID: 55844119
• Molecular Formula: C18H19BrN4O2S2
• Molecular Weight: 467.41 g/mol
• Exact Mass: 466.01
• IUPAC Name: N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2cc(Br)cs2)cc1
• InChI: InChI=1S/C18H19BrN4O2S2/c1-22(10-15-9-13(19)11-27-15)16(24)7-8-23-17(20-21-18(23)26)12-3-5-14(25-2)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,26)
• InChIKey: OVDHVBLVUDUGDN-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.41
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide (CID 55844119) is N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide.

What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2cc(Br)cs2)cc1.

What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The InChIKey is OVDHVBLVUDUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S2/c1-22(10-15-9-13(19)11-27-15)16(24)7-8-23-17(20-21-18(23)26)12-3-5-14(25-2)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,26).

What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide has a molecular weight of 467.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 55844119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).