N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide

C22H21N5O3 — CID 45494673

IUPACN-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cn3cncn3)cc1)C2=O
InChIInChI=1S/C22H21N5O3/c1-2-3-10-24-20(28)16-6-9-18-19(11-16)22(30)27(21(18)29)17-7-4-15(5-8-17)12-26-14-23-13-25-26/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,24,28)
InChIKeyQQDQLQQOYUTPDL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.66
Rot. Bonds7

About N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide

N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide (PubChem CID 45494673) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide
PubChem CID45494673
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cn3cncn3)cc1)C2=O
InChIInChI=1S/C22H21N5O3/c1-2-3-10-24-20(28)16-6-9-18-19(11-16)22(30)27(21(18)29)17-7-4-15(5-8-17)12-26-14-23-13-25-26/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,24,28)
InChIKeyQQDQLQQOYUTPDL-UHFFFAOYSA-N
XLogP2.66
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide?
The IUPAC name of N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide (CID 45494673) is N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide?
The canonical SMILES for N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cn3cncn3)cc1)C2=O.
What is the InChIKey of N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide?
The InChIKey is QQDQLQQOYUTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-2-3-10-24-20(28)16-6-9-18-19(11-16)22(30)27(21(18)29)17-7-4-15(5-8-17)12-26-14-23-13-25-26/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,24,28).
What are the key properties of N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide?
N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 45494673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).