1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea

C14H13ClN6OS — CID 110401385

About 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea

1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea (PubChem CID 110401385) has the molecular formula C14H13ClN6OS and a molecular weight of 348.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea
• PubChem CID: 110401385
• Molecular Formula: C14H13ClN6OS
• Molecular Weight: 348.82 g/mol
• Exact Mass: 348.06
• IUPAC Name: 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea
• SMILES: O=C(NCc1nn2c(C3CC3)nnc2s1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C14H13ClN6OS/c15-9-3-5-10(6-4-9)17-13(22)16-7-11-20-21-12(8-1-2-8)18-19-14(21)23-11/h3-6,8H,1-2,7H2,(H2,16,17,22)
• InChIKey: UMMFUPWJBJVENX-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.82
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea (CID 110401385) is 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea is O=C(NCc1nn2c(C3CC3)nnc2s1)Nc1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?

The InChIKey is UMMFUPWJBJVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6OS/c15-9-3-5-10(6-4-9)17-13(22)16-7-11-20-21-12(8-1-2-8)18-19-14(21)23-11/h3-6,8H,1-2,7H2,(H2,16,17,22).

What are the key properties of 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?

1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea has a molecular weight of 348.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea is sourced from PubChem (CID 110401385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).