1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide

C21H17FN6O — CID 146091788

IUPAC1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide
SMILESN#CCCCn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)c2ccccc21
InChIInChI=1S/C21H17FN6O/c22-17-9-3-1-8-15(17)19-24-21(27-26-19)25-20(29)16-13-28(12-6-5-11-23)18-10-4-2-7-14(16)18/h1-4,7-10,13H,5-6,12H2,(H2,24,25,26,27,29)
InChIKeyAYGZTNNAUGOGCB-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.12
Rot. Bonds6

About 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide

1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide (PubChem CID 146091788) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide
PubChem CID146091788
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide
SMILESN#CCCCn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)c2ccccc21
InChIInChI=1S/C21H17FN6O/c22-17-9-3-1-8-15(17)19-24-21(27-26-19)25-20(29)16-13-28(12-6-5-11-23)18-10-4-2-7-14(16)18/h1-4,7-10,13H,5-6,12H2,(H2,24,25,26,27,29)
InChIKeyAYGZTNNAUGOGCB-UHFFFAOYSA-N
XLogP4.12
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)indole-3-carboxamide
CID 71709068
1-(2-methoxyethyl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide
CID 146102064
2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
CID 28599811
3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 7817861
3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
CID 28600015
N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-2-fluorobenzamide
CID 9246070
N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167966566
N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 166321478
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 86980358
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide?
The IUPAC name of 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide (CID 146091788) is 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide.
What is the SMILES notation for 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide?
The canonical SMILES for 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide is N#CCCCn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)c2ccccc21.
What is the InChIKey of 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide?
The InChIKey is AYGZTNNAUGOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c22-17-9-3-1-8-15(17)19-24-21(27-26-19)25-20(29)16-13-28(12-6-5-11-23)18-10-4-2-7-14(16)18/h1-4,7-10,13H,5-6,12H2,(H2,24,25,26,27,29).
What are the key properties of 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide?
1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-N-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]indole-3-carboxamide is sourced from PubChem (CID 146091788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).