3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea

C19H15Cl2F2N9O — CID 169041736

About 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea

3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea (PubChem CID 169041736) has the molecular formula C19H15Cl2F2N9O and a molecular weight of 494.29 g/mol. Its IUPAC name is 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
• PubChem CID: 169041736
• Molecular Formula: C19H15Cl2F2N9O
• Molecular Weight: 494.29 g/mol
• Exact Mass: 493.07
• IUPAC Name: 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea
• SMILES: CN(Cc1ncnn1-c1ccc(Cl)c(F)c1)C(=O)NCc1nnnn1-c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C19H15Cl2F2N9O/c1-30(9-18-25-10-26-31(18)11-2-4-13(20)15(22)6-11)19(33)24-8-17-27-28-29-32(17)12-3-5-14(21)16(23)7-12/h2-7,10H,8-9H2,1H3,(H,24,33)
• InChIKey: GURWIMRUJJKPEU-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.29
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?

The IUPAC name of 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea (CID 169041736) is 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?

The canonical SMILES for 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea is CN(Cc1ncnn1-c1ccc(Cl)c(F)c1)C(=O)NCc1nnnn1-c1ccc(Cl)c(F)c1.

What is the InChIKey of 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?

The InChIKey is GURWIMRUJJKPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F2N9O/c1-30(9-18-25-10-26-31(18)11-2-4-13(20)15(22)6-11)19(33)24-8-17-27-28-29-32(17)12-3-5-14(21)16(23)7-12/h2-7,10H,8-9H2,1H3,(H,24,33).

What are the key properties of 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea?

3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea has a molecular weight of 494.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]methyl]-1-[[2-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 169041736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).