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

C29H29F2N7O5 — CID 160911436

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCOc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1
InChIInChI=1S/C16H16F2N4O2.C13H13N3O3/c1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21;1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18/h3-7,10H,8-9H2,1-2H3;3-8H,1-2H3,(H,17,18)/b2*4-3-
InChIKeySQVJSKKKGSYCAN-CHNJZELVSA-N
MW593.59 g/mol
LogP4.03
Rot. Bonds8

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

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 160911436) has the molecular formula C29H29F2N7O5 and a molecular weight of 593.59 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID160911436
Molecular FormulaC29H29F2N7O5
Molecular Weight593.59 g/mol
Exact Mass593.22
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCOc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1
InChIInChI=1S/C16H16F2N4O2.C13H13N3O3/c1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21;1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18/h3-7,10H,8-9H2,1-2H3;3-8H,1-2H3,(H,17,18)/b2*4-3-
InChIKeySQVJSKKKGSYCAN-CHNJZELVSA-N
XLogP4.03
TPSA137.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 54.03
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-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 160911436) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is COc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.COc1cc(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-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is SQVJSKKKGSYCAN-CHNJZELVSA-N. The full InChI is InChI=1S/C16H16F2N4O2.C13H13N3O3/c1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21;1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18/h3-7,10H,8-9H2,1-2H3;3-8H,1-2H3,(H,17,18)/b2*4-3-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 593.59 g/mol, XLogP of 4.03, 8 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-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 160911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).