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

C62H58N12O3 — CID 21092611

IUPACN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.CCCC(=O)Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C43H40N6O2.C19H18N6O/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;1-2-4-17(26)22-14-6-3-5-12(9-14)18-15-10-13(19-20-11-21-25-19)7-8-16(15)23-24-18/h3-11,14,16-23,25-26,28-30,40H,2,12-13,15,24,27H2,1H3,(H,45,50);3,5-11H,2,4H2,1H3,(H,22,26)(H,23,24)(H,20,21,25)
InChIKeyGTZYYFUKTVTHQJ-UHFFFAOYSA-N
MW1019.23 g/mol
LogP12.99
Rot. Bonds15

About N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide (PubChem CID 21092611) has the molecular formula C62H58N12O3 and a molecular weight of 1019.23 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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide
PubChem CID21092611
Molecular FormulaC62H58N12O3
Molecular Weight1019.23 g/mol
Exact Mass1018.48
IUPAC NameN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.CCCC(=O)Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C43H40N6O2.C19H18N6O/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;1-2-4-17(26)22-14-6-3-5-12(9-14)18-15-10-13(19-20-11-21-25-19)7-8-16(15)23-24-18/h3-11,14,16-23,25-26,28-30,40H,2,12-13,15,24,27H2,1H3,(H,45,50);3,5-11H,2,4H2,1H3,(H,22,26)(H,23,24)(H,20,21,25)
InChIKeyGTZYYFUKTVTHQJ-UHFFFAOYSA-N
XLogP12.99
TPSA186.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.23
LogP ≤ 512.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide with MolForge

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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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide (CID 21092611) is N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]butanamide;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide?
The InChIKey is GTZYYFUKTVTHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6O2.C19H18N6O/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;1-2-4-17(26)22-14-6-3-5-12(9-14)18-15-10-13(19-20-11-21-25-19)7-8-16(15)23-24-18/h3-11,14,16-23,25-26,28-30,40H,2,12-13,15,24,27H2,1H3,(H,45,50);3,5-11H,2,4H2,1H3,(H,22,26)(H,23,24)(H,20,21,25).
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-[5-(1H-1,2,4-triazol-5-yl)-1H-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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide has a molecular weight of 1019.23 g/mol, XLogP of 12.99, 15 rotatable bonds, 4 hydrogen bond donors, and 11 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;N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]butanamide is sourced from PubChem (CID 21092611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).