(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

C33H37F2N7O5 — CID 158147500

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1
InChIInChI=1S/C18H20F2N4O2.C15H17N3O3/c1-12(2)26-15-7-13(3)6-14(8-15)17-21-11-24(22-17)5-4-16(25)23-9-18(19,20)10-23;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20/h4-8,11-12H,9-10H2,1-3H3;4-10H,1-3H3,(H,19,20)/b2*5-4-
InChIKeyFURSHTXAOISABX-KERYXKJGSA-N
MW649.70 g/mol
LogP5.58
Rot. Bonds10

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 158147500) has the molecular formula C33H37F2N7O5 and a molecular weight of 649.70 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID158147500
Molecular FormulaC33H37F2N7O5
Molecular Weight649.70 g/mol
Exact Mass649.28
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1
InChIInChI=1S/C18H20F2N4O2.C15H17N3O3/c1-12(2)26-15-7-13(3)6-14(8-15)17-21-11-24(22-17)5-4-16(25)23-9-18(19,20)10-23;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20/h4-8,11-12H,9-10H2,1-3H3;4-10H,1-3H3,(H,19,20)/b2*5-4-
InChIKeyFURSHTXAOISABX-KERYXKJGSA-N
XLogP5.58
TPSA137.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 158147500) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.
What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is FURSHTXAOISABX-KERYXKJGSA-N. The full InChI is InChI=1S/C18H20F2N4O2.C15H17N3O3/c1-12(2)26-15-7-13(3)6-14(8-15)17-21-11-24(22-17)5-4-16(25)23-9-18(19,20)10-23;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20/h4-8,11-12H,9-10H2,1-3H3;4-10H,1-3H3,(H,19,20)/b2*5-4-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 649.70 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 158147500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).