N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide

C21H20N6O — CID 9319980

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1n[nH]c2ccccc12
InChIInChI=1S/C21H20N6O/c28-21(19-16-6-3-4-7-17(16)23-25-19)22-15-11-9-14(10-12-15)20-26-24-18-8-2-1-5-13-27(18)20/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,28)(H,23,25)
InChIKeyUEKXBIIDUSGSAK-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.80
Rot. Bonds3

About N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide (PubChem CID 9319980) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide
PubChem CID9319980
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1n[nH]c2ccccc12
InChIInChI=1S/C21H20N6O/c28-21(19-16-6-3-4-7-17(16)23-25-19)22-15-11-9-14(10-12-15)20-26-24-18-8-2-1-5-13-27(18)20/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,28)(H,23,25)
InChIKeyUEKXBIIDUSGSAK-UHFFFAOYSA-N
XLogP3.80
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide
CID 2514835
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 2115782
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 26896311
5-cyclopropyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-3-carboxamide
CID 91889053
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
N-[4-(4-carbamoylpiperidin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 51129949
5-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 2391603
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17453593
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide (CID 9319980) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1n[nH]c2ccccc12.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide?
The InChIKey is UEKXBIIDUSGSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c28-21(19-16-6-3-4-7-17(16)23-25-19)22-15-11-9-14(10-12-15)20-26-24-18-8-2-1-5-13-27(18)20/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,28)(H,23,25).
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 9319980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).