6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C21H16ClF3N10O2 — CID 170676999

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 170676999) has the molecular formula C21H16ClF3N10O2 and a molecular weight of 532.87 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 170676999
• Molecular Formula: C21H16ClF3N10O2
• Molecular Weight: 532.87 g/mol
• Exact Mass: 532.11
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: Cn1cc2cc(Nc3nc(=O)n(Cc4nnn(C)n4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
• InChI: InChI=1S/C21H16ClF3N10O2/c1-32-7-11-4-17(12(22)5-16(11)29-32)26-19-27-20(36)35(9-18-28-31-33(2)30-18)21(37)34(19)8-10-3-14(24)15(25)6-13(10)23/h3-7H,8-9H2,1-2H3,(H,26,27,36)
• InChIKey: MSBWYGOWNOOYPK-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 130.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 170676999) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4nnn(C)n4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.

What is the InChIKey of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is MSBWYGOWNOOYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N10O2/c1-32-7-11-4-17(12(22)5-16(11)29-32)26-19-27-20(36)35(9-18-28-31-33(2)30-18)21(37)34(19)8-10-3-14(24)15(25)6-13(10)23/h3-7H,8-9H2,1-2H3,(H,26,27,36).

What are the key properties of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 532.87 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 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-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170676999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).