2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline

C22H27N7O — CID 123733970

IUPAC2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(/c1ccnc(N2CCn3c(CC)nnc3C2)c1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C22H27N7O/c1-4-19-26-27-21-13-28(9-10-29(19)21)20-11-15(7-8-25-20)22(24)17-12-16(30-14(2)3)5-6-18(17)23/h5-8,11-12,14,24H,4,9-10,13,23H2,1-3H3/b24-22-
InChIKeyXFSQWJKUSOCYBH-GYHWCHFESA-N
MW405.51 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline

2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline (PubChem CID 123733970) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
PubChem CID123733970
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(/c1ccnc(N2CCn3c(CC)nnc3C2)c1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C22H27N7O/c1-4-19-26-27-21-13-28(9-10-29(19)21)20-11-15(7-8-25-20)22(24)17-12-16(30-14(2)3)5-6-18(17)23/h5-8,11-12,14,24H,4,9-10,13,23H2,1-3H3/b24-22-
InChIKeyXFSQWJKUSOCYBH-GYHWCHFESA-N
XLogP3.04
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The IUPAC name of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline (CID 123733970) is 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline is [H]/N=C(/c1ccnc(N2CCn3c(CC)nnc3C2)c1)c1cc(OC(C)C)ccc1N.
What is the InChIKey of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The InChIKey is XFSQWJKUSOCYBH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H27N7O/c1-4-19-26-27-21-13-28(9-10-29(19)21)20-11-15(7-8-25-20)22(24)17-12-16(30-14(2)3)5-6-18(17)23/h5-8,11-12,14,24H,4,9-10,13,23H2,1-3H3/b24-22-.
What are the key properties of 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline?
2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline has a molecular weight of 405.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 123733970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).