7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine

C21H25N9O — CID 88864102

IUPAC7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine
SMILESCCN(CC)c1ccc(/N=C2/C(N(C)OC)=Nn3c2nnc3-c2cnccn2)c(C)c1
InChIInChI=1S/C21H25N9O/c1-6-29(7-2)15-8-9-16(14(3)12-15)24-18-20-26-25-19(17-13-22-10-11-23-17)30(20)27-21(18)28(4)31-5/h8-13H,6-7H2,1-5H3/b24-18+
InChIKeyZTQHAUUHZSWEPP-HKOYGPOVSA-N
MW419.49 g/mol
LogP2.68
Rot. Bonds6

About 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine

7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine (PubChem CID 88864102) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine.

Molecular Properties

Compound Name7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine
PubChem CID88864102
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine
SMILESCCN(CC)c1ccc(/N=C2/C(N(C)OC)=Nn3c2nnc3-c2cnccn2)c(C)c1
InChIInChI=1S/C21H25N9O/c1-6-29(7-2)15-8-9-16(14(3)12-15)24-18-20-26-25-19(17-13-22-10-11-23-17)30(20)27-21(18)28(4)31-5/h8-13H,6-7H2,1-5H3/b24-18+
InChIKeyZTQHAUUHZSWEPP-HKOYGPOVSA-N
XLogP2.68
TPSA96.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine?
The IUPAC name of 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine (CID 88864102) is 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine.
What is the SMILES notation for 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine?
The canonical SMILES for 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine is CCN(CC)c1ccc(/N=C2/C(N(C)OC)=Nn3c2nnc3-c2cnccn2)c(C)c1.
What is the InChIKey of 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine?
The InChIKey is ZTQHAUUHZSWEPP-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H25N9O/c1-6-29(7-2)15-8-9-16(14(3)12-15)24-18-20-26-25-19(17-13-22-10-11-23-17)30(20)27-21(18)28(4)31-5/h8-13H,6-7H2,1-5H3/b24-18+.
What are the key properties of 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine?
7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine has a molecular weight of 419.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)-2-methylphenyl]imino-N-methoxy-N-methyl-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-amine is sourced from PubChem (CID 88864102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).