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

C19H18F3N5OS — CID 56556660

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

1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea (PubChem CID 56556660) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
• PubChem CID: 56556660
• Molecular Formula: C19H18F3N5OS
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.12
• IUPAC Name: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
• SMILES: Cc1nc(C(NC(=O)Nc2ccccc2SCC(F)(F)F)c2ccccc2)n[nH]1
• InChI: InChI=1S/C19H18F3N5OS/c1-12-23-17(27-26-12)16(13-7-3-2-4-8-13)25-18(28)24-14-9-5-6-10-15(14)29-11-19(20,21)22/h2-10,16H,11H2,1H3,(H,23,26,27)(H2,24,25,28)
• InChIKey: JPZVFQIEZGQEDP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea (CID 56556660) is 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea.

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

The canonical SMILES for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea is Cc1nc(C(NC(=O)Nc2ccccc2SCC(F)(F)F)c2ccccc2)n[nH]1.

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

The InChIKey is JPZVFQIEZGQEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c1-12-23-17(27-26-12)16(13-7-3-2-4-8-13)25-18(28)24-14-9-5-6-10-15(14)29-11-19(20,21)22/h2-10,16H,11H2,1H3,(H,23,26,27)(H2,24,25,28).

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

1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea has a molecular weight of 421.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea is sourced from PubChem (CID 56556660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).