5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate

C48H40F18IN9O6 — CID 160905663

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.CC(C)OC(=O)/C=C\I.CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/2C16H13F6N3O2.C10H5F6N3.C6H9IO2/c2*1-9(2)27-13(26)3-4-25-8-23-14(24-25)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22;11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-5(2)9-6(8)3-4-7/h2*3-9H,1-2H3;1-4H,(H,17,18,19);3-5H,1-2H3/b4-3+;4-3-;;4-3-
InChIKeySQCJKAGXLZRUGM-NFGHPIRMSA-N
MW1307.77 g/mol
LogP14.21
Rot. Bonds11

About 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate

5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate (PubChem CID 160905663) has the molecular formula C48H40F18IN9O6 and a molecular weight of 1307.77 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
PubChem CID160905663
Molecular FormulaC48H40F18IN9O6
Molecular Weight1307.77 g/mol
Exact Mass1307.19
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.CC(C)OC(=O)/C=C\I.CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/2C16H13F6N3O2.C10H5F6N3.C6H9IO2/c2*1-9(2)27-13(26)3-4-25-8-23-14(24-25)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22;11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-5(2)9-6(8)3-4-7/h2*3-9H,1-2H3;1-4H,(H,17,18,19);3-5H,1-2H3/b4-3+;4-3-;;4-3-
InChIKeySQCJKAGXLZRUGM-NFGHPIRMSA-N
XLogP14.21
TPSA181.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.77
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate (CID 160905663) is 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate is CC(C)OC(=O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.CC(C)OC(=O)/C=C\I.CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The InChIKey is SQCJKAGXLZRUGM-NFGHPIRMSA-N. The full InChI is InChI=1S/2C16H13F6N3O2.C10H5F6N3.C6H9IO2/c2*1-9(2)27-13(26)3-4-25-8-23-14(24-25)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22;11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-5(2)9-6(8)3-4-7/h2*3-9H,1-2H3;1-4H,(H,17,18,19);3-5H,1-2H3/b4-3+;4-3-;;4-3-.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate has a molecular weight of 1307.77 g/mol, XLogP of 14.21, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate is sourced from PubChem (CID 160905663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).