N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

C20H24N6 — CID 99840622

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESC=Cn1cc(CNc2cc(-c3nnc4n3CCCCC4)ccc2C)cn1
InChIInChI=1S/C20H24N6/c1-3-25-14-16(13-22-25)12-21-18-11-17(9-8-15(18)2)20-24-23-19-7-5-4-6-10-26(19)20/h3,8-9,11,13-14,21H,1,4-7,10,12H2,2H3
InChIKeyXKUFDAYDBKYOEF-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.89
Rot. Bonds5

About N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (PubChem CID 99840622) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
PubChem CID99840622
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESC=Cn1cc(CNc2cc(-c3nnc4n3CCCCC4)ccc2C)cn1
InChIInChI=1S/C20H24N6/c1-3-25-14-16(13-22-25)12-21-18-11-17(9-8-15(18)2)20-24-23-19-7-5-4-6-10-26(19)20/h3,8-9,11,13-14,21H,1,4-7,10,12H2,2H3
InChIKeyXKUFDAYDBKYOEF-UHFFFAOYSA-N
XLogP3.89
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (CID 99840622) is N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is C=Cn1cc(CNc2cc(-c3nnc4n3CCCCC4)ccc2C)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The InChIKey is XKUFDAYDBKYOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-3-25-14-16(13-22-25)12-21-18-11-17(9-8-15(18)2)20-24-23-19-7-5-4-6-10-26(19)20/h3,8-9,11,13-14,21H,1,4-7,10,12H2,2H3.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline has a molecular weight of 348.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is sourced from PubChem (CID 99840622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).