1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea

C16H19N7OS — CID 72888331

About 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea

1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea (PubChem CID 72888331) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
• PubChem CID: 72888331
• Molecular Formula: C16H19N7OS
• Molecular Weight: 357.44 g/mol
• Exact Mass: 357.14
• IUPAC Name: 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
• SMILES: Cc1nc(Cc2ccc(NC(=O)NCCc3nnc(C)s3)cc2)n[nH]1
• InChI: InChI=1S/C16H19N7OS/c1-10-18-14(22-20-10)9-12-3-5-13(6-4-12)19-16(24)17-8-7-15-23-21-11(2)25-15/h3-6H,7-9H2,1-2H3,(H2,17,19,24)(H,18,20,22)
• InChIKey: WPBPVNHFBPSHGM-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea (CID 72888331) is 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea is Cc1nc(Cc2ccc(NC(=O)NCCc3nnc(C)s3)cc2)n[nH]1.

What is the InChIKey of 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?

The InChIKey is WPBPVNHFBPSHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-10-18-14(22-20-10)9-12-3-5-13(6-4-12)19-16(24)17-8-7-15-23-21-11(2)25-15/h3-6H,7-9H2,1-2H3,(H2,17,19,24)(H,18,20,22).

What are the key properties of 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?

1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea has a molecular weight of 357.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 72888331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).