[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H22N8O2 — CID 134155546

IUPAC[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1n[nH]c([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)n1
InChIInChI=1S/C22H22N8O2/c1-3-32-21-15(5-4-9-23-21)19-26-20(28-27-19)18-8-12-29(18)22(31)16-13-14(2)6-7-17(16)30-24-10-11-25-30/h4-7,9-11,13,18H,3,8,12H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyPKOKFVHTQBGJKS-SFHVURJKSA-N
MW430.47 g/mol
LogP2.74
Rot. Bonds6

About [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 134155546) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID134155546
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1n[nH]c([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)n1
InChIInChI=1S/C22H22N8O2/c1-3-32-21-15(5-4-9-23-21)19-26-20(28-27-19)18-8-12-29(18)22(31)16-13-14(2)6-7-17(16)30-24-10-11-25-30/h4-7,9-11,13,18H,3,8,12H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyPKOKFVHTQBGJKS-SFHVURJKSA-N
XLogP2.74
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 134155546) is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is CCOc1ncccc1-c1n[nH]c([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)n1.
What is the InChIKey of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PKOKFVHTQBGJKS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-3-32-21-15(5-4-9-23-21)19-26-20(28-27-19)18-8-12-29(18)22(31)16-13-14(2)6-7-17(16)30-24-10-11-25-30/h4-7,9-11,13,18H,3,8,12H2,1-2H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 430.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134155546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).