9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione

C34H29N9S — CID 15979151

IUPAC9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione
SMILESS=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C34H29N9S/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
InChIKeyQURASFLBSZXYIT-UHFFFAOYSA-N
MW595.74 g/mol
LogP6.83
Rot. Bonds6

About 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione

9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione (PubChem CID 15979151) has the molecular formula C34H29N9S and a molecular weight of 595.74 g/mol. Its IUPAC name is 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione.

Molecular Properties

Compound Name9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione
PubChem CID15979151
Molecular FormulaC34H29N9S
Molecular Weight595.74 g/mol
Exact Mass595.23
IUPAC Name9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione
SMILESS=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C34H29N9S/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
InChIKeyQURASFLBSZXYIT-UHFFFAOYSA-N
XLogP6.83
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione?
The IUPAC name of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione (CID 15979151) is 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione.
What is the SMILES notation for 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione?
The canonical SMILES for 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione is S=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12.
What is the InChIKey of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione?
The InChIKey is QURASFLBSZXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9S/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39).
What are the key properties of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione?
9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione has a molecular weight of 595.74 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridine-3-thione is sourced from PubChem (CID 15979151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).