3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C18H21N7O2 — CID 58976353

IUPAC3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1N1CCOCC1
InChIInChI=1S/C18H21N7O2/c1-26-15-12-13(5-6-14(15)24-8-10-27-11-9-24)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H3,19,21,22,23)
InChIKeyNEFBXSINKOPRCV-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.83
Rot. Bonds5

About 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 58976353) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID58976353
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1N1CCOCC1
InChIInChI=1S/C18H21N7O2/c1-26-15-12-13(5-6-14(15)24-8-10-27-11-9-24)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H3,19,21,22,23)
InChIKeyNEFBXSINKOPRCV-UHFFFAOYSA-N
XLogP1.83
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976216
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428
3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976253
3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976622
1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-3-morpholin-4-ylpropan-1-ol
CID 56593683
1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976097
1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 58976646
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976897
1-(2-amino-4-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 71036344
3-N-(2,6-dimethoxy-3-pyridinyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 12052666
[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 58976629
6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 117084289

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 58976353) is 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1N1CCOCC1.
What is the InChIKey of 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is NEFBXSINKOPRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-26-15-12-13(5-6-14(15)24-8-10-27-11-9-24)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H3,19,21,22,23).
What are the key properties of 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 367.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).