3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C22H25ClN4O4 — CID 118030498

IUPAC3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OC(C)C)n[nH]2)c(Cl)c1
InChIInChI=1S/C22H25ClN4O4/c1-12(2)31-21-25-19(26-27-21)15-7-6-14(9-17(15)23)16-10-24-18(8-13(16)3)30-11-22(4,5)20(28)29/h6-10,12H,11H2,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyBKIVCLGXVMQACN-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.77
Rot. Bonds8

About 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030498) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030498
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OC(C)C)n[nH]2)c(Cl)c1
InChIInChI=1S/C22H25ClN4O4/c1-12(2)31-21-25-19(26-27-21)15-7-6-14(9-17(15)23)16-10-24-18(8-13(16)3)30-11-22(4,5)20(28)29/h6-10,12H,11H2,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyBKIVCLGXVMQACN-UHFFFAOYSA-N
XLogP4.77
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030498) is 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OC(C)C)n[nH]2)c(Cl)c1.
What is the InChIKey of 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is BKIVCLGXVMQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-12(2)31-21-25-19(26-27-21)15-7-6-14(9-17(15)23)16-10-24-18(8-13(16)3)30-11-22(4,5)20(28)29/h6-10,12H,11H2,1-5H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 444.92 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).