5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine

C20H16ClN5O2 — CID 57397862

IUPAC5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine
SMILESCOc1ccc(Oc2cc(Nc3ccccc3-c3ncn[nH]3)c(Cl)cn2)cc1
InChIInChI=1S/C20H16ClN5O2/c1-27-13-6-8-14(9-7-13)28-19-10-18(16(21)11-22-19)25-17-5-3-2-4-15(17)20-23-12-24-26-20/h2-12H,1H3,(H,22,25)(H,23,24,26)
InChIKeyVHYFUPDFEUQXIH-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.06
Rot. Bonds6

About 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine

5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine (PubChem CID 57397862) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine
PubChem CID57397862
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine
SMILESCOc1ccc(Oc2cc(Nc3ccccc3-c3ncn[nH]3)c(Cl)cn2)cc1
InChIInChI=1S/C20H16ClN5O2/c1-27-13-6-8-14(9-7-13)28-19-10-18(16(21)11-22-19)25-17-5-3-2-4-15(17)20-23-12-24-26-20/h2-12H,1H3,(H,22,25)(H,23,24,26)
InChIKeyVHYFUPDFEUQXIH-UHFFFAOYSA-N
XLogP5.06
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine?
The IUPAC name of 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine (CID 57397862) is 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine.
What is the SMILES notation for 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine?
The canonical SMILES for 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine is COc1ccc(Oc2cc(Nc3ccccc3-c3ncn[nH]3)c(Cl)cn2)cc1.
What is the InChIKey of 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine?
The InChIKey is VHYFUPDFEUQXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-27-13-6-8-14(9-7-13)28-19-10-18(16(21)11-22-19)25-17-5-3-2-4-15(17)20-23-12-24-26-20/h2-12H,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine?
5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine has a molecular weight of 393.83 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine is sourced from PubChem (CID 57397862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).