N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C15H19N7OS2 — CID 46996822

About N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 46996822) has the molecular formula C15H19N7OS2 and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 46996822
• Molecular Formula: C15H19N7OS2
• Molecular Weight: 377.50 g/mol
• Exact Mass: 377.11
• IUPAC Name: N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: Cc1nnc(SCCCNC(=O)c2cc(C(C)C)n3ncnc3n2)s1
• InChI: InChI=1S/C15H19N7OS2/c1-9(2)12-7-11(19-14-17-8-18-22(12)14)13(23)16-5-4-6-24-15-21-20-10(3)25-15/h7-9H,4-6H2,1-3H3,(H,16,23)
• InChIKey: GDWQJKYNSPLNET-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 46996822) is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is Cc1nnc(SCCCNC(=O)c2cc(C(C)C)n3ncnc3n2)s1.

What is the InChIKey of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is GDWQJKYNSPLNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7OS2/c1-9(2)12-7-11(19-14-17-8-18-22(12)14)13(23)16-5-4-6-24-15-21-20-10(3)25-15/h7-9H,4-6H2,1-3H3,(H,16,23).

What are the key properties of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 377.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 46996822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).