3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one

C62H52ClF6N15O8 — CID 159859534

IUPAC3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one
SMILESCC.Cc1ccc(-c2ccc3nn[nH]c(=O)c3c2)cc1.ClCc1noc(C2CC2)n1.O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1noc(C2CC2)n1.O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1noc(C2CC2)n1
InChIInChI=1S/2C20H14F3N5O3.C14H11N3O.C6H7ClN2O.C2H6/c2*21-20(22,23)30-14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(29)28(27-25-16)10-17-24-18(31-26-17)12-1-2-12;1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)14(18)16-17-15-13;7-3-5-8-6(10-9-5)4-1-2-4;1-2/h2*3-9,12H,1-2,10H2;2-8H,1H3,(H,15,16,18);4H,1-3H2;1-2H3
InChIKeyNQYPGDRDVZNOQV-UHFFFAOYSA-N
MW1284.64 g/mol
LogP12.34
Rot. Bonds13

About 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one

3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one (PubChem CID 159859534) has the molecular formula C62H52ClF6N15O8 and a molecular weight of 1284.64 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one
PubChem CID159859534
Molecular FormulaC62H52ClF6N15O8
Molecular Weight1284.64 g/mol
Exact Mass1283.37
IUPAC Name3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one
SMILESCC.Cc1ccc(-c2ccc3nn[nH]c(=O)c3c2)cc1.ClCc1noc(C2CC2)n1.O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1noc(C2CC2)n1.O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1noc(C2CC2)n1
InChIInChI=1S/2C20H14F3N5O3.C14H11N3O.C6H7ClN2O.C2H6/c2*21-20(22,23)30-14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(29)28(27-25-16)10-17-24-18(31-26-17)12-1-2-12;1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)14(18)16-17-15-13;7-3-5-8-6(10-9-5)4-1-2-4;1-2/h2*3-9,12H,1-2,10H2;2-8H,1H3,(H,15,16,18);4H,1-3H2;1-2H3
InChIKeyNQYPGDRDVZNOQV-UHFFFAOYSA-N
XLogP12.34
TPSA289.42 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.64
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one (CID 159859534) is 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one is CC.Cc1ccc(-c2ccc3nn[nH]c(=O)c3c2)cc1.ClCc1noc(C2CC2)n1.O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1noc(C2CC2)n1.O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1noc(C2CC2)n1.
What is the InChIKey of 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one?
The InChIKey is NQYPGDRDVZNOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14F3N5O3.C14H11N3O.C6H7ClN2O.C2H6/c2*21-20(22,23)30-14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(29)28(27-25-16)10-17-24-18(31-26-17)12-1-2-12;1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)14(18)16-17-15-13;7-3-5-8-6(10-9-5)4-1-2-4;1-2/h2*3-9,12H,1-2,10H2;2-8H,1H3,(H,15,16,18);4H,1-3H2;1-2H3.
What are the key properties of 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one?
3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one has a molecular weight of 1284.64 g/mol, XLogP of 12.34, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 159859534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).