N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide

C17H10ClN5O3 — CID 122193158

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cn[nH]n1
InChIInChI=1S/C17H10ClN5O3/c18-12-7-9(20-15(24)13-8-19-22-21-13)5-6-14(12)23-16(25)10-3-1-2-4-11(10)17(23)26/h1-8H,(H,20,24)(H,19,21,22)
InChIKeyAMDFLGLICMQTET-UHFFFAOYSA-N
MW367.75 g/mol
LogP2.51
Rot. Bonds3

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 122193158) has the molecular formula C17H10ClN5O3 and a molecular weight of 367.75 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide
PubChem CID122193158
Molecular FormulaC17H10ClN5O3
Molecular Weight367.75 g/mol
Exact Mass367.05
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cn[nH]n1
InChIInChI=1S/C17H10ClN5O3/c18-12-7-9(20-15(24)13-8-19-22-21-13)5-6-14(12)23-16(25)10-3-1-2-4-11(10)17(23)26/h1-8H,(H,20,24)(H,19,21,22)
InChIKeyAMDFLGLICMQTET-UHFFFAOYSA-N
XLogP2.51
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
CID 127046557
N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127025860
N-[3-chloro-4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127026471
N-[3-chloro-4-(5-chloro-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127026472
N-[3-chloro-4-(5-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127026474
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 122193156
N-[3-chloro-4-(4-chloro-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127026473
N-[3-chloro-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127028301
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127029303
N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide
CID 146169811
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55778700
N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide
CID 11361531

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide (CID 122193158) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide is O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cn[nH]n1.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is AMDFLGLICMQTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN5O3/c18-12-7-9(20-15(24)13-8-19-22-21-13)5-6-14(12)23-16(25)10-3-1-2-4-11(10)17(23)26/h1-8H,(H,20,24)(H,19,21,22).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 367.75 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 122193158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).