1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine

C20H16Cl2N6O — CID 118624894

IUPAC1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(-c3ccc(OCc4ccccn4)cc3)c(Cl)c2)n1
InChIInChI=1S/C20H16Cl2N6O/c21-16-9-14(28-20(24)26-19(23)27-28)10-17(22)18(16)12-4-6-15(7-5-12)29-11-13-3-1-2-8-25-13/h1-10H,11H2,(H4,23,24,26,27)
InChIKeyXGWXHLAJNPDQFG-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.38
Rot. Bonds5

About 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine

1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 118624894) has the molecular formula C20H16Cl2N6O and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID118624894
Molecular FormulaC20H16Cl2N6O
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Name1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(-c3ccc(OCc4ccccn4)cc3)c(Cl)c2)n1
InChIInChI=1S/C20H16Cl2N6O/c21-16-9-14(28-20(24)26-19(23)27-28)10-17(22)18(16)12-4-6-15(7-5-12)29-11-13-3-1-2-8-25-13/h1-10H,11H2,(H4,23,24,26,27)
InChIKeyXGWXHLAJNPDQFG-UHFFFAOYSA-N
XLogP4.38
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine (CID 118624894) is 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2cc(Cl)c(-c3ccc(OCc4ccccn4)cc3)c(Cl)c2)n1.
What is the InChIKey of 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is XGWXHLAJNPDQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O/c21-16-9-14(28-20(24)26-19(23)27-28)10-17(22)18(16)12-4-6-15(7-5-12)29-11-13-3-1-2-8-25-13/h1-10H,11H2,(H4,23,24,26,27).
What are the key properties of 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine?
1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 427.30 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118624894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).