5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H21ClN6 — CID 70918281

IUPAC5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC(C)(C)Nc1cccc(-c2cccc3nc(Nc4ccc(Cl)cn4)nn23)c1
InChIInChI=1S/C21H21ClN6/c1-21(2,3)26-16-7-4-6-14(12-16)17-8-5-9-19-25-20(27-28(17)19)24-18-11-10-15(22)13-23-18/h4-13,26H,1-3H3,(H,23,24,27)
InChIKeyXRZYIQQRDLSEFW-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.40
Rot. Bonds4

About 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 70918281) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID70918281
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC Name5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC(C)(C)Nc1cccc(-c2cccc3nc(Nc4ccc(Cl)cn4)nn23)c1
InChIInChI=1S/C21H21ClN6/c1-21(2,3)26-16-7-4-6-14(12-16)17-8-5-9-19-25-20(27-28(17)19)24-18-11-10-15(22)13-23-18/h4-13,26H,1-3H3,(H,23,24,27)
InChIKeyXRZYIQQRDLSEFW-UHFFFAOYSA-N
XLogP5.40
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 70918281) is 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC(C)(C)Nc1cccc(-c2cccc3nc(Nc4ccc(Cl)cn4)nn23)c1.
What is the InChIKey of 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is XRZYIQQRDLSEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c1-21(2,3)26-16-7-4-6-14(12-16)17-8-5-9-19-25-20(27-28(17)19)24-18-11-10-15(22)13-23-18/h4-13,26H,1-3H3,(H,23,24,27).
What are the key properties of 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 392.89 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)phenyl]-N-(5-chloro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 70918281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).