3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline

C51H52F6N12O5 — CID 158079171

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline (PubChem CID 158079171) has the molecular formula C51H52F6N12O5 and a molecular weight of 1027.04 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline
• PubChem CID: 158079171
• Molecular Formula: C51H52F6N12O5
• Molecular Weight: 1027.04 g/mol
• Exact Mass: 1026.41
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline
• SMILES: C.C=CCOc1cc(N)cc(C(F)(F)F)c1.C=CCOc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C25H23F3N6O2.C15H15N5O2.C10H10F3NO.CH4/c1-5-8-36-20-11-18(25(26,27)28)10-19(12-20)30-24(35)17-7-6-15(2)23(9-17)34-14-22(31-32-34)21-13-29-33(4)16(21)3;1-9-4-5-11(15(21)22)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;1-2-3-15-9-5-7(10(11,12)13)4-8(14)6-9;/h5-7,9-14H,1,8H2,2-4H3,(H,30,35);4-8H,1-3H3,(H,21,22);2,4-6H,1,3,14H2;1H4
• InChIKey: FMSUXTRNVCXKHF-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 207.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.04
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline?

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline (CID 158079171) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline?

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline is C.C=CCOc1cc(N)cc(C(F)(F)F)c1.C=CCOc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline?

The InChIKey is FMSUXTRNVCXKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2.C15H15N5O2.C10H10F3NO.CH4/c1-5-8-36-20-11-18(25(26,27)28)10-19(12-20)30-24(35)17-7-6-15(2)23(9-17)34-14-22(31-32-34)21-13-29-33(4)16(21)3;1-9-4-5-11(15(21)22)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;1-2-3-15-9-5-7(10(11,12)13)4-8(14)6-9;/h5-7,9-14H,1,8H2,2-4H3,(H,30,35);4-8H,1-3H3,(H,21,22);2,4-6H,1,3,14H2;1H4.

What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline?

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline has a molecular weight of 1027.04 g/mol, XLogP of 10.59, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 158079171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).