6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione

C21H16ClF3N10O3 — CID 170795189

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 170795189) has the molecular formula C21H16ClF3N10O3 and a molecular weight of 548.87 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 170795189
• Molecular Formula: C21H16ClF3N10O3
• Molecular Weight: 548.87 g/mol
• Exact Mass: 548.10
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione
• SMILES: Cn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccc(OC(F)(F)F)cc3)c(Cl)cc2n1
• InChI: InChI=1S/C21H16ClF3N10O3/c1-33-9-12-6-16(14(22)7-15(12)30-33)26-18-27-19(36)35(10-17-28-31-32-29-17)20(37)34(18)8-11-2-4-13(5-3-11)38-21(23,24)25/h2-7,9H,8,10H2,1H3,(H,26,27,36)(H,28,29,31,32)
• InChIKey: XZLRGMYCVBNOSG-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 150.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.87
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione (CID 170795189) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccc(OC(F)(F)F)cc3)c(Cl)cc2n1.

What is the InChIKey of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is XZLRGMYCVBNOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N10O3/c1-33-9-12-6-16(14(22)7-15(12)30-33)26-18-27-19(36)35(10-17-28-31-32-29-17)20(37)34(18)8-11-2-4-13(5-3-11)38-21(23,24)25/h2-7,9H,8,10H2,1H3,(H,26,27,36)(H,28,29,31,32).

What are the key properties of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 548.87 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170795189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).