3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine

C18H23N7 — CID 58975974

IUPAC3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3cccc(C)n3)n2)cc1
InChIInChI=1S/C18H23N7/c1-4-24(5-2)15-11-9-14(10-12-15)21-18-22-17(19)25(23-18)16-8-6-7-13(3)20-16/h6-12H,4-5H2,1-3H3,(H3,19,21,22,23)
InChIKeyQRBMWTKQDQADDD-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.14
Rot. Bonds6

About 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine

3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58975974) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine
PubChem CID58975974
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3cccc(C)n3)n2)cc1
InChIInChI=1S/C18H23N7/c1-4-24(5-2)15-11-9-14(10-12-15)21-18-22-17(19)25(23-18)16-8-6-7-13(3)20-16/h6-12H,4-5H2,1-3H3,(H3,19,21,22,23)
InChIKeyQRBMWTKQDQADDD-UHFFFAOYSA-N
XLogP3.14
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine (CID 58975974) is 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3cccc(C)n3)n2)cc1.
What is the InChIKey of 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is QRBMWTKQDQADDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7/c1-4-24(5-2)15-11-9-14(10-12-15)21-18-22-17(19)25(23-18)16-8-6-7-13(3)20-16/h6-12H,4-5H2,1-3H3,(H3,19,21,22,23).
What are the key properties of 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine?
3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 337.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58975974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).