(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane

C40H55F3N10O3S — CID 158754774

IUPAC(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane
SMILESCN1CCCC(CN)C1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NCC3CCCN(C)C3)n2)c1.S
InChIInChI=1S/C20H27N5O.C13H10F3N3O2.C7H16N2.H2S/c1-15-9-16(2)11-18(10-15)20-22-14-25(23-20)8-6-19(26)21-12-17-5-4-7-24(3)13-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9-4-2-3-7(5-8)6-9;/h6,8-11,14,17H,4-5,7,12-13H2,1-3H3,(H,21,26);2-7H,1H3,(H,20,21);7H,2-6,8H2,1H3;1H2/b8-6-;3-2-;;
InChIKeyINXSZLIYHSJXMP-QCFXQDBASA-N
MW813.01 g/mol
LogP5.72
Rot. Bonds9

About (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane (PubChem CID 158754774) has the molecular formula C40H55F3N10O3S and a molecular weight of 813.01 g/mol. Its IUPAC name is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane.

Molecular Properties

Compound Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane
PubChem CID158754774
Molecular FormulaC40H55F3N10O3S
Molecular Weight813.01 g/mol
Exact Mass812.41
IUPAC Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane
SMILESCN1CCCC(CN)C1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NCC3CCCN(C)C3)n2)c1.S
InChIInChI=1S/C20H27N5O.C13H10F3N3O2.C7H16N2.H2S/c1-15-9-16(2)11-18(10-15)20-22-14-25(23-20)8-6-19(26)21-12-17-5-4-7-24(3)13-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9-4-2-3-7(5-8)6-9;/h6,8-11,14,17H,4-5,7,12-13H2,1-3H3,(H,21,26);2-7H,1H3,(H,20,21);7H,2-6,8H2,1H3;1H2/b8-6-;3-2-;;
InChIKeyINXSZLIYHSJXMP-QCFXQDBASA-N
XLogP5.72
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane?
The IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane (CID 158754774) is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane.
What is the SMILES notation for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane?
The canonical SMILES for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane is CN1CCCC(CN)C1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NCC3CCCN(C)C3)n2)c1.S.
What is the InChIKey of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane?
The InChIKey is INXSZLIYHSJXMP-QCFXQDBASA-N. The full InChI is InChI=1S/C20H27N5O.C13H10F3N3O2.C7H16N2.H2S/c1-15-9-16(2)11-18(10-15)20-22-14-25(23-20)8-6-19(26)21-12-17-5-4-7-24(3)13-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9-4-2-3-7(5-8)6-9;/h6,8-11,14,17H,4-5,7,12-13H2,1-3H3,(H,21,26);2-7H,1H3,(H,20,21);7H,2-6,8H2,1H3;1H2/b8-6-;3-2-;;.
What are the key properties of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane?
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane has a molecular weight of 813.01 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane is sourced from PubChem (CID 158754774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).