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

C21H19ClN10O3 — CID 170795188

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (PubChem CID 170795188) has the molecular formula C21H19ClN10O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
• PubChem CID: 170795188
• Molecular Formula: C21H19ClN10O3
• Molecular Weight: 494.90 g/mol
• Exact Mass: 494.13
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
• SMILES: COc1ccc(Cn2c(Nc3cc4cn(C)nc4cc3Cl)nc(=O)n(Cc3nn[nH]n3)c2=O)cc1
• InChI: InChI=1S/C21H19ClN10O3/c1-30-10-13-7-17(15(22)8-16(13)27-30)23-19-24-20(33)32(11-18-25-28-29-26-18)21(34)31(19)9-12-3-5-14(35-2)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,23,24,33)(H,25,26,28,29)
• InChIKey: HEBXFFNAHSPGGV-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 150.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.90
LogP ≤ 5	1.31
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]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (CID 170795188) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.

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

The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is COc1ccc(Cn2c(Nc3cc4cn(C)nc4cc3Cl)nc(=O)n(Cc3nn[nH]n3)c2=O)cc1.

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

The InChIKey is HEBXFFNAHSPGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN10O3/c1-30-10-13-7-17(15(22)8-16(13)27-30)23-19-24-20(33)32(11-18-25-28-29-26-18)21(34)31(19)9-12-3-5-14(35-2)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,23,24,33)(H,25,26,28,29).

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione has a molecular weight of 494.90 g/mol, XLogP of 1.31, 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]-1-[(4-methoxyphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170795188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).