3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

C21H18Cl2N6O2 — CID 11442474

IUPAC3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3cc(Cl)cc(Cl)c3)n[nH]2)cc(OC)c1
InChIInChI=1S/C21H18Cl2N6O2/c1-30-16-9-15(10-17(11-16)31-2)25-19-18(4-3-5-24-19)20-27-21(29-28-20)26-14-7-12(22)6-13(23)8-14/h3-11H,1-2H3,(H,24,25)(H2,26,27,28,29)
InChIKeyWKOPKBYFCMREGM-UHFFFAOYSA-N
MW457.32 g/mol
LogP5.68
Rot. Bonds7

About 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (PubChem CID 11442474) has the molecular formula C21H18Cl2N6O2 and a molecular weight of 457.32 g/mol. Its IUPAC name is 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
PubChem CID11442474
Molecular FormulaC21H18Cl2N6O2
Molecular Weight457.32 g/mol
Exact Mass456.09
IUPAC Name3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(Nc3cc(Cl)cc(Cl)c3)n[nH]2)cc(OC)c1
InChIInChI=1S/C21H18Cl2N6O2/c1-30-16-9-15(10-17(11-16)31-2)25-19-18(4-3-5-24-19)20-27-21(29-28-20)26-14-7-12(22)6-13(23)8-14/h3-11H,1-2H3,(H,24,25)(H2,26,27,28,29)
InChIKeyWKOPKBYFCMREGM-UHFFFAOYSA-N
XLogP5.68
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-((3-Methoxyphenyl)amino)-4-((3-chlorophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327830
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
CID 156302283
N-(3,5-dimethoxyphenyl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 11166006
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-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
CID 11189667
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
CID 11247827
N-(3,5-dimethoxyphenyl)-3-[3-[(3-methoxyphenyl)methylamino]-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 44405615
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-phenyl-1,3,5-triazin-2-amine
CID 156298777
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(1-prop-2-enylpyrazol-4-yl)-1,3,5-triazin-2-amine
CID 156302307
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-(3-methoxyphenyl)-1,3,5-triazin-2-amine
CID 156730489
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine
CID 11554148
5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-N-(3-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 44405616

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The IUPAC name of 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (CID 11442474) is 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The canonical SMILES for 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is COc1cc(Nc2ncccc2-c2nc(Nc3cc(Cl)cc(Cl)c3)n[nH]2)cc(OC)c1.
What is the InChIKey of 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The InChIKey is WKOPKBYFCMREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O2/c1-30-16-9-15(10-17(11-16)31-2)25-19-18(4-3-5-24-19)20-27-21(29-28-20)26-14-7-12(22)6-13(23)8-14/h3-11H,1-2H3,(H,24,25)(H2,26,27,28,29).
What are the key properties of 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine has a molecular weight of 457.32 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichloroanilino)-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 11442474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).