N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide

C40H34N6O2 — CID 173184873

IUPACN-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide
SMILESO=CNc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4n[nH]c(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C40H34N6O2/c47-27-41-33-20-12-13-28(25-33)37-34-26-29(22-23-35(34)46(45-37)36-21-10-11-24-48-36)38-42-39(44-43-38)40(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-9,12-20,22-23,25-27,36H,10-11,21,24H2,(H,41,47)(H,42,43,44)
InChIKeyIDTXNTSPSXPTCW-UHFFFAOYSA-N
MW630.75 g/mol
LogP8.14
Rot. Bonds9

About N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide

N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide (PubChem CID 173184873) has the molecular formula C40H34N6O2 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide
PubChem CID173184873
Molecular FormulaC40H34N6O2
Molecular Weight630.75 g/mol
Exact Mass630.27
IUPAC NameN-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide
SMILESO=CNc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4n[nH]c(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C40H34N6O2/c47-27-41-33-20-12-13-28(25-33)37-34-26-29(22-23-35(34)46(45-37)36-21-10-11-24-48-36)38-42-39(44-43-38)40(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-9,12-20,22-23,25-27,36H,10-11,21,24H2,(H,41,47)(H,42,43,44)
InChIKeyIDTXNTSPSXPTCW-UHFFFAOYSA-N
XLogP8.14
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide?
The IUPAC name of N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide (CID 173184873) is N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide.
What is the SMILES notation for N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide?
The canonical SMILES for N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide is O=CNc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4n[nH]c(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1.
What is the InChIKey of N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide?
The InChIKey is IDTXNTSPSXPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O2/c47-27-41-33-20-12-13-28(25-33)37-34-26-29(22-23-35(34)46(45-37)36-21-10-11-24-48-36)38-42-39(44-43-38)40(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-9,12-20,22-23,25-27,36H,10-11,21,24H2,(H,41,47)(H,42,43,44).
What are the key properties of N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide?
N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide has a molecular weight of 630.75 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(oxan-2-yl)-5-(5-trityl-1H-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]formamide is sourced from PubChem (CID 173184873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).