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

C20H17ClN10O2 — CID 170426571

IUPAC1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccccc3)c(Cl)cc2n1
InChIInChI=1S/C20H17ClN10O2/c1-29-10-13-7-16(14(21)8-15(13)26-29)22-18-23-19(32)31(11-17-24-27-28-25-17)20(33)30(18)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3,(H,22,23,32)(H,24,25,27,28)
InChIKeySPDGFIKFSWAWLI-UHFFFAOYSA-N
MW464.88 g/mol
LogP1.30
Rot. Bonds6

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

1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (PubChem CID 170426571) has the molecular formula C20H17ClN10O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
PubChem CID170426571
Molecular FormulaC20H17ClN10O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccccc3)c(Cl)cc2n1
InChIInChI=1S/C20H17ClN10O2/c1-29-10-13-7-16(14(21)8-15(13)26-29)22-18-23-19(32)31(11-17-24-27-28-25-17)20(33)30(18)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3,(H,22,23,32)(H,24,25,27,28)
InChIKeySPDGFIKFSWAWLI-UHFFFAOYSA-N
XLogP1.30
TPSA141.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (CID 170426571) is 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccccc3)c(Cl)cc2n1.
What is the InChIKey of 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
The InChIKey is SPDGFIKFSWAWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN10O2/c1-29-10-13-7-16(14(21)8-15(13)26-29)22-18-23-19(32)31(11-17-24-27-28-25-17)20(33)30(18)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3,(H,22,23,32)(H,24,25,27,28).
What are the key properties of 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione has a molecular weight of 464.88 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170426571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).