N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride

C23H23ClN6O2 — CID 135348069

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3cccnc3)c2)n1.Cl
InChIInChI=1S/C23H22N6O2.ClH/c1-16(2)29-15-25-28-22(29)20-9-4-10-21(26-20)27-23(30)18-7-3-8-19(12-18)31-14-17-6-5-11-24-13-17;/h3-13,15-16H,14H2,1-2H3,(H,26,27,30);1H
InChIKeyKDOLESWGQWBHIM-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.57
Rot. Bonds7

About N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride (PubChem CID 135348069) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride
PubChem CID135348069
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3cccnc3)c2)n1.Cl
InChIInChI=1S/C23H22N6O2.ClH/c1-16(2)29-15-25-28-22(29)20-9-4-10-21(26-20)27-23(30)18-7-3-8-19(12-18)31-14-17-6-5-11-24-13-17;/h3-13,15-16H,14H2,1-2H3,(H,26,27,30);1H
InChIKeyKDOLESWGQWBHIM-UHFFFAOYSA-N
XLogP4.57
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride?
The IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride (CID 135348069) is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride.
What is the SMILES notation for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride?
The canonical SMILES for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3cccnc3)c2)n1.Cl.
What is the InChIKey of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride?
The InChIKey is KDOLESWGQWBHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.ClH/c1-16(2)29-15-25-28-22(29)20-9-4-10-21(26-20)27-23(30)18-7-3-8-19(12-18)31-14-17-6-5-11-24-13-17;/h3-13,15-16H,14H2,1-2H3,(H,26,27,30);1H.
What are the key properties of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride?
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride has a molecular weight of 450.93 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide;hydrochloride is sourced from PubChem (CID 135348069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).