(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate

C36H39Cl3F6N6O10 — CID 161143555

IUPAC(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate
SMILESC.C.CC(C)COC(=O)Cl.CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.O=C(O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H15ClF3N3O5.C12H7ClF3N3O3.C5H9ClO2.2CH4/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21;13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21;1-4(2)3-8-5(6)7;;/h3-7,9-10H,8H2,1-2H3;1-6H,(H,20,21);4H,3H2,1-2H3;2*1H4/b4-3-;2-1-;;;
InChIKeyUNTLIGNHUTWWIL-NQWGMYBLSA-N
MW936.09 g/mol
LogP10.65
Rot. Bonds12

About (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate

(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate (PubChem CID 161143555) has the molecular formula C36H39Cl3F6N6O10 and a molecular weight of 936.09 g/mol. Its IUPAC name is (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Name(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate
PubChem CID161143555
Molecular FormulaC36H39Cl3F6N6O10
Molecular Weight936.09 g/mol
Exact Mass934.17
IUPAC Name(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate
SMILESC.C.CC(C)COC(=O)Cl.CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.O=C(O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H15ClF3N3O5.C12H7ClF3N3O3.C5H9ClO2.2CH4/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21;13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21;1-4(2)3-8-5(6)7;;/h3-7,9-10H,8H2,1-2H3;1-6H,(H,20,21);4H,3H2,1-2H3;2*1H4/b4-3-;2-1-;;;
InChIKeyUNTLIGNHUTWWIL-NQWGMYBLSA-N
XLogP10.65
TPSA196.08 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.09
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate with MolForge

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Related Compounds

propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503850
propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503670
(Z)-isopropyl 3-(3-(3-chloro-5-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 58503679
methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503806
ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503896
propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386085
Propan-2-yl 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996100
(Z)-3-(3-(3-chloro-5-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 70556464
3-[3-[3-Chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70556471
(Z)-3-(3-(3-methoxy-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic anhydride
CID 86672060
2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 88859633
propan-2-yl (Z)-3-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 89756694

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate?
The IUPAC name of (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate (CID 161143555) is (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate.
What is the SMILES notation for (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate?
The canonical SMILES for (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate is C.C.CC(C)COC(=O)Cl.CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.O=C(O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.
What is the InChIKey of (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate?
The InChIKey is UNTLIGNHUTWWIL-NQWGMYBLSA-N. The full InChI is InChI=1S/C17H15ClF3N3O5.C12H7ClF3N3O3.C5H9ClO2.2CH4/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21;13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21;1-4(2)3-8-5(6)7;;/h3-7,9-10H,8H2,1-2H3;1-6H,(H,20,21);4H,3H2,1-2H3;2*1H4/b4-3-;2-1-;;;.
What are the key properties of (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate?
(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate has a molecular weight of 936.09 g/mol, XLogP of 10.65, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;methane;2-methylpropoxycarbonyl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate is sourced from PubChem (CID 161143555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).