4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile

C24H29N7O4 — CID 58976736

IUPAC4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OC)c1OCCCN1CCOCC1
InChIInChI=1S/C24H29N7O4/c1-32-20-14-18(15-21(33-2)22(20)35-11-3-8-30-9-12-34-13-10-30)27-24-28-23(26)31(29-24)19-6-4-17(16-25)5-7-19/h4-7,14-15H,3,8-13H2,1-2H3,(H3,26,27,28,29)
InChIKeyAQEXKPDELRQARZ-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.58
Rot. Bonds10

About 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile

4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 58976736) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile
PubChem CID58976736
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OC)c1OCCCN1CCOCC1
InChIInChI=1S/C24H29N7O4/c1-32-20-14-18(15-21(33-2)22(20)35-11-3-8-30-9-12-34-13-10-30)27-24-28-23(26)31(29-24)19-6-4-17(16-25)5-7-19/h4-7,14-15H,3,8-13H2,1-2H3,(H3,26,27,28,29)
InChIKeyAQEXKPDELRQARZ-UHFFFAOYSA-N
XLogP2.58
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 71498615
4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile
CID 11591142
3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976353
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
1-(2-amino-4-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 71036344
1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976478
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
4-[3-(aminomethyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 10187830
1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1,2,4-triazole-3,5-diamine;3-N-(5-methoxy-2-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 158900083

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile (CID 58976736) is 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile is COc1cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc(OC)c1OCCCN1CCOCC1.
What is the InChIKey of 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is AQEXKPDELRQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-32-20-14-18(15-21(33-2)22(20)35-11-3-8-30-9-12-34-13-10-30)27-24-28-23(26)31(29-24)19-6-4-17(16-25)5-7-19/h4-7,14-15H,3,8-13H2,1-2H3,(H3,26,27,28,29).
What are the key properties of 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile?
4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 479.54 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-[3,5-dimethoxy-4-(3-morpholin-4-ylpropoxy)anilino]-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 58976736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).