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

C21H19ClN10O2 — CID 170795181

IUPAC6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
SMILESCc1ccc(Cn2c(Nc3cc4cn(C)nc4cc3Cl)nc(=O)n(Cc3nn[nH]n3)c2=O)cc1
InChIInChI=1S/C21H19ClN10O2/c1-12-3-5-13(6-4-12)9-31-19(23-17-7-14-10-30(2)27-16(14)8-15(17)22)24-20(33)32(21(31)34)11-18-25-28-29-26-18/h3-8,10H,9,11H2,1-2H3,(H,23,24,33)(H,25,26,28,29)
InChIKeyKLINFYPHCDNYAU-UHFFFAOYSA-N
MW478.90 g/mol
LogP1.61
Rot. Bonds6

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (PubChem CID 170795181) has the molecular formula C21H19ClN10O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
PubChem CID170795181
Molecular FormulaC21H19ClN10O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC Name6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
SMILESCc1ccc(Cn2c(Nc3cc4cn(C)nc4cc3Cl)nc(=O)n(Cc3nn[nH]n3)c2=O)cc1
InChIInChI=1S/C21H19ClN10O2/c1-12-3-5-13(6-4-12)9-31-19(23-17-7-14-10-30(2)27-16(14)8-15(17)22)24-20(33)32(21(31)34)11-18-25-28-29-26-18/h3-8,10H,9,11H2,1-2H3,(H,23,24,33)(H,25,26,28,29)
InChIKeyKLINFYPHCDNYAU-UHFFFAOYSA-N
XLogP1.61
TPSA141.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)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-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (CID 170795181) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is Cc1ccc(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-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
The InChIKey is KLINFYPHCDNYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN10O2/c1-12-3-5-13(6-4-12)9-31-19(23-17-7-14-10-30(2)27-16(14)8-15(17)22)24-20(33)32(21(31)34)11-18-25-28-29-26-18/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-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione has a molecular weight of 478.90 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-methylphenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170795181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).