3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate

C50H46F12N8O4S — CID 159096868

IUPAC3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.Cc1cc(C#N)cc(C(F)(F)F)c1.Cc1cc(C(N)=S)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2.C10H8F3N3.C9H8F3NS.C9H6F3N.C6H8O2/c1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19;1-6-2-7(9-14-5-15-16-9)4-8(3-6)10(11,12)13;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-6-2-7(5-13)4-8(3-6)9(10,11)12;1-4-6(7)8-5(2)3/h4-10H,1-3H3;2-5H,1H3,(H,14,15,16);2-4H,1H3,(H2,13,14);2-4H,1H3;1,5H,2-3H3/b5-4-;;;;
InChIKeyKCTXCGPZKKZDEO-HCLDKOLZSA-N
MW1083.01 g/mol
LogP12.60
Rot. Bonds7

About 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate

3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (PubChem CID 159096868) has the molecular formula C50H46F12N8O4S and a molecular weight of 1083.01 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
PubChem CID159096868
Molecular FormulaC50H46F12N8O4S
Molecular Weight1083.01 g/mol
Exact Mass1082.32
IUPAC Name3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.Cc1cc(C#N)cc(C(F)(F)F)c1.Cc1cc(C(N)=S)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2.C10H8F3N3.C9H8F3NS.C9H6F3N.C6H8O2/c1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19;1-6-2-7(9-14-5-15-16-9)4-8(3-6)10(11,12)13;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-6-2-7(5-13)4-8(3-6)9(10,11)12;1-4-6(7)8-5(2)3/h4-10H,1-3H3;2-5H,1H3,(H,14,15,16);2-4H,1H3,(H2,13,14);2-4H,1H3;1,5H,2-3H3/b5-4-;;;;
InChIKeyKCTXCGPZKKZDEO-HCLDKOLZSA-N
XLogP12.60
TPSA174.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.01
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The IUPAC name of 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (CID 159096868) is 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is C#CC(=O)OC(C)C.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.Cc1cc(C#N)cc(C(F)(F)F)c1.Cc1cc(C(N)=S)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The InChIKey is KCTXCGPZKKZDEO-HCLDKOLZSA-N. The full InChI is InChI=1S/C16H16F3N3O2.C10H8F3N3.C9H8F3NS.C9H6F3N.C6H8O2/c1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19;1-6-2-7(9-14-5-15-16-9)4-8(3-6)10(11,12)13;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-6-2-7(5-13)4-8(3-6)9(10,11)12;1-4-6(7)8-5(2)3/h4-10H,1-3H3;2-5H,1H3,(H,14,15,16);2-4H,1H3,(H2,13,14);2-4H,1H3;1,5H,2-3H3/b5-4-;;;;.
What are the key properties of 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate has a molecular weight of 1083.01 g/mol, XLogP of 12.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)benzenecarbothioamide;3-methyl-5-(trifluoromethyl)benzonitrile;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is sourced from PubChem (CID 159096868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).