4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine

C22H25N7O — CID 67566032

IUPAC4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine
SMILESCC1Cc2ccccc2CCN1CCn1ncc(-c2n[nH]c(-c3ccco3)n2)c1N
InChIInChI=1S/C22H25N7O/c1-15-13-17-6-3-2-5-16(17)8-9-28(15)10-11-29-20(23)18(14-24-29)21-25-22(27-26-21)19-7-4-12-30-19/h2-7,12,14-15H,8-11,13,23H2,1H3,(H,25,26,27)
InChIKeyOHJLAXVJTLSAFM-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.00
Rot. Bonds5

About 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine

4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine (PubChem CID 67566032) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine
PubChem CID67566032
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine
SMILESCC1Cc2ccccc2CCN1CCn1ncc(-c2n[nH]c(-c3ccco3)n2)c1N
InChIInChI=1S/C22H25N7O/c1-15-13-17-6-3-2-5-16(17)8-9-28(15)10-11-29-20(23)18(14-24-29)21-25-22(27-26-21)19-7-4-12-30-19/h2-7,12,14-15H,8-11,13,23H2,1H3,(H,25,26,27)
InChIKeyOHJLAXVJTLSAFM-UHFFFAOYSA-N
XLogP3.00
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
The IUPAC name of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine (CID 67566032) is 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
The canonical SMILES for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine is CC1Cc2ccccc2CCN1CCn1ncc(-c2n[nH]c(-c3ccco3)n2)c1N.
What is the InChIKey of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
The InChIKey is OHJLAXVJTLSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15-13-17-6-3-2-5-16(17)8-9-28(15)10-11-29-20(23)18(14-24-29)21-25-22(27-26-21)19-7-4-12-30-19/h2-7,12,14-15H,8-11,13,23H2,1H3,(H,25,26,27).
What are the key properties of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine has a molecular weight of 403.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 67566032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).