3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

C25H24N6O — CID 10410100

IUPAC3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCOc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCC6)n5)cc34)ccc2c1
InChIInChI=1S/C25H24N6O/c1-32-20-8-6-16-12-18(5-4-17(16)13-20)24-21-14-19(7-9-22(21)27-29-24)25-26-23(28-30-25)15-31-10-2-3-11-31/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,27,29)(H,26,28,30)
InChIKeyFTQVIXXZSJXQLZ-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.77
Rot. Bonds5

About 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 10410100) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID10410100
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCOc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCC6)n5)cc34)ccc2c1
InChIInChI=1S/C25H24N6O/c1-32-20-8-6-16-12-18(5-4-17(16)13-20)24-21-14-19(7-9-22(21)27-29-24)25-26-23(28-30-25)15-31-10-2-3-11-31/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,27,29)(H,26,28,30)
InChIKeyFTQVIXXZSJXQLZ-UHFFFAOYSA-N
XLogP4.77
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 10410100) is 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is COc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCC6)n5)cc34)ccc2c1.
What is the InChIKey of 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is FTQVIXXZSJXQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-32-20-8-6-16-12-18(5-4-17(16)13-20)24-21-14-19(7-9-22(21)27-29-24)25-26-23(28-30-25)15-31-10-2-3-11-31/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,27,29)(H,26,28,30).
What are the key properties of 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 424.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxynaphthalen-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 10410100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).