4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile

C22H19N7O2 — CID 11281386

IUPAC4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3ccc(C#N)cc3)n[nH]2)cc(OC)c1
InChIInChI=1S/C22H19N7O2/c1-30-17-10-16(11-18(12-17)31-2)25-20-19(4-3-9-24-20)21-27-22(29-28-21)26-15-7-5-14(13-23)6-8-15/h3-12H,1-2H3,(H,24,25)(H2,26,27,28,29)
InChIKeyCXTIETRUHQTEGK-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.24
Rot. Bonds7

About 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile

4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile (PubChem CID 11281386) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile
PubChem CID11281386
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3ccc(C#N)cc3)n[nH]2)cc(OC)c1
InChIInChI=1S/C22H19N7O2/c1-30-17-10-16(11-18(12-17)31-2)25-20-19(4-3-9-24-20)21-27-22(29-28-21)26-15-7-5-14(13-23)6-8-15/h3-12H,1-2H3,(H,24,25)(H2,26,27,28,29)
InChIKeyCXTIETRUHQTEGK-UHFFFAOYSA-N
XLogP4.24
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile with MolForge

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 11166007
3-[3-(1,3-benzodioxol-5-ylmethylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
CID 11224618
N-benzyl-3-[3-(3,5-dimethoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(1,3-dioxol-4-ylmethyl)pyridin-2-amine
CID 68943802
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
CID 72714702
3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
CID 68941202
5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile
CID 16742947
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
3-(3-methoxyanilino)pyrazine-2-carbonitrile
CID 62685033
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
4-[(4-quinolin-7-yloxypyrimidin-2-yl)amino]benzonitrile
CID 46831749
5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 118135330
1-N-[5-[2-[[(2E,5E)-3,6-dimethoxyocta-2,5-dien-7-ynyl]amino]-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 142987778

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile (CID 11281386) is 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile is COc1cc(Nc2ncccc2-c2nc(Nc3ccc(C#N)cc3)n[nH]2)cc(OC)c1.
What is the InChIKey of 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile?
The InChIKey is CXTIETRUHQTEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-30-17-10-16(11-18(12-17)31-2)25-20-19(4-3-9-24-20)21-27-22(29-28-21)26-15-7-5-14(13-23)6-8-15/h3-12H,1-2H3,(H,24,25)(H2,26,27,28,29).
What are the key properties of 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile?
4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile has a molecular weight of 413.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile is sourced from PubChem (CID 11281386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).