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

C23H17FN6O — CID 87827415

IUPACN-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide
SMILESO=CN(Cc1ccc(F)cc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H17FN6O/c24-18-7-4-15(5-8-18)12-30(14-31)19-3-1-2-16(10-19)22-20-11-17(23-25-13-26-29-23)6-9-21(20)27-28-22/h1-11,13-14H,12H2,(H,27,28)(H,25,26,29)
InChIKeyVPLHVMILTHDDRQ-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.32
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide (PubChem CID 87827415) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide
PubChem CID87827415
Molecular FormulaC23H17FN6O
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide
SMILESO=CN(Cc1ccc(F)cc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C23H17FN6O/c24-18-7-4-15(5-8-18)12-30(14-31)19-3-1-2-16(10-19)22-20-11-17(23-25-13-26-29-23)6-9-21(20)27-28-22/h1-11,13-14H,12H2,(H,27,28)(H,25,26,29)
InChIKeyVPLHVMILTHDDRQ-UHFFFAOYSA-N
XLogP4.32
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide (CID 87827415) is N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide is O=CN(Cc1ccc(F)cc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide?
The InChIKey is VPLHVMILTHDDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O/c24-18-7-4-15(5-8-18)12-30(14-31)19-3-1-2-16(10-19)22-20-11-17(23-25-13-26-29-23)6-9-21(20)27-28-22/h1-11,13-14H,12H2,(H,27,28)(H,25,26,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide?
N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide has a molecular weight of 412.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]formamide is sourced from PubChem (CID 87827415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).