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

C43H40N6O2 — CID 21092613

IUPACN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C43H40N6O2/c1-2-15-39(50)45-36-23-14-16-31(28-36)41-37-29-32(25-26-38(37)49(46-41)40-24-12-13-27-51-40)42-44-30-48(47-42)43(33-17-6-3-7-18-33,34-19-8-4-9-20-34)35-21-10-5-11-22-35/h3-11,14,16-23,25-26,28-30,40H,2,12-13,15,24,27H2,1H3,(H,45,50)
InChIKeyLPPSGTJOPPPLLX-UHFFFAOYSA-N
MW672.83 g/mol
LogP9.24
Rot. Bonds10

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

N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide (PubChem CID 21092613) has the molecular formula C43H40N6O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide
PubChem CID21092613
Molecular FormulaC43H40N6O2
Molecular Weight672.83 g/mol
Exact Mass672.32
IUPAC NameN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C43H40N6O2/c1-2-15-39(50)45-36-23-14-16-31(28-36)41-37-29-32(25-26-38(37)49(46-41)40-24-12-13-27-51-40)42-44-30-48(47-42)43(33-17-6-3-7-18-33,34-19-8-4-9-20-34)35-21-10-5-11-22-35/h3-11,14,16-23,25-26,28-30,40H,2,12-13,15,24,27H2,1H3,(H,45,50)
InChIKeyLPPSGTJOPPPLLX-UHFFFAOYSA-N
XLogP9.24
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide?
The IUPAC name of N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide (CID 21092613) is N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1.
What is the InChIKey of N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide?
The InChIKey is LPPSGTJOPPPLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6O2/c1-2-15-39(50)45-36-23-14-16-31(28-36)41-37-29-32(25-26-38(37)49(46-41)40-24-12-13-27-51-40)42-44-30-48(47-42)43(33-17-6-3-7-18-33,34-19-8-4-9-20-34)35-21-10-5-11-22-35/h3-11,14,16-23,25-26,28-30,40H,2,12-13,15,24,27H2,1H3,(H,45,50).
What are the key properties of N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide?
N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide has a molecular weight of 672.83 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide is sourced from PubChem (CID 21092613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).