formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C16H23N7O4S — CID 155940112

About formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 155940112) has the molecular formula C16H23N7O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
• PubChem CID: 155940112
• Molecular Formula: C16H23N7O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.15
• IUPAC Name: formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
• SMILES: CCCc1nnc(N2CC(C(=O)NCCc3ncnn3C)CC2=O)s1.O=CO
• InChI: InChI=1S/C15H21N7O2S.CH2O2/c1-3-4-12-19-20-15(25-12)22-8-10(7-13(22)23)14(24)16-6-5-11-17-9-18-21(11)2;2-1-3/h9-10H,3-8H2,1-2H3,(H,16,24);1H,(H,2,3)
• InChIKey: DJSNGPXBYSUUMF-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

The IUPAC name of formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 155940112) is formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is CCCc1nnc(N2CC(C(=O)NCCc3ncnn3C)CC2=O)s1.O=CO.

What is the InChIKey of formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

The InChIKey is DJSNGPXBYSUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2S.CH2O2/c1-3-4-12-19-20-15(25-12)22-8-10(7-13(22)23)14(24)16-6-5-11-17-9-18-21(11)2;2-1-3/h9-10H,3-8H2,1-2H3,(H,16,24);1H,(H,2,3).

What are the key properties of formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?

formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155940112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).