1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole

C54H50BF6IN20O6 — CID 158102036

IUPAC1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole
SMILESC.C.C.C.FC(F)(F)c1cccc(I)c1.O=[N+]([O-])c1ncn[nH]1.[C-]#[N+]c1cccc(-n2cnc(N)n2)c1.[C-]#[N+]c1cccc(-n2cnc(Nc3cccc(C(F)(F)F)c3)n2)c1.[C-]#[N+]c1cccc(-n2cnc([N+](=O)[O-])n2)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C16H10F3N5.C9H5N5O2.C9H7N5.C7H6BNO2.C7H4F3I.C2H2N4O2.4CH4/c1-20-12-5-3-7-14(9-12)24-10-21-15(23-24)22-13-6-2-4-11(8-13)16(17,18)19;1-10-7-3-2-4-8(5-7)13-6-11-9(12-13)14(15)16;1-11-7-3-2-4-8(5-7)14-6-12-9(10)13-14;1-9-7-4-2-3-6(5-7)8(10)11;8-7(9,10)5-2-1-3-6(11)4-5;7-6(8)2-3-1-4-5-2;;;;/h2-10H,(H,22,23);2-6H;2-6H,(H2,10,13);2-5,10-11H;1-4H;1H,(H,3,4,5);4*1H4
InChIKeyFPJNZSAMUBIOAP-UHFFFAOYSA-N
MW1326.83 g/mol
LogP13.19
Rot. Bonds8

About 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole

1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole (PubChem CID 158102036) has the molecular formula C54H50BF6IN20O6 and a molecular weight of 1326.83 g/mol. Its IUPAC name is 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole
PubChem CID158102036
Molecular FormulaC54H50BF6IN20O6
Molecular Weight1326.83 g/mol
Exact Mass1326.33
IUPAC Name1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole
SMILESC.C.C.C.FC(F)(F)c1cccc(I)c1.O=[N+]([O-])c1ncn[nH]1.[C-]#[N+]c1cccc(-n2cnc(N)n2)c1.[C-]#[N+]c1cccc(-n2cnc(Nc3cccc(C(F)(F)F)c3)n2)c1.[C-]#[N+]c1cccc(-n2cnc([N+](=O)[O-])n2)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C16H10F3N5.C9H5N5O2.C9H7N5.C7H6BNO2.C7H4F3I.C2H2N4O2.4CH4/c1-20-12-5-3-7-14(9-12)24-10-21-15(23-24)22-13-6-2-4-11(8-13)16(17,18)19;1-10-7-3-2-4-8(5-7)13-6-11-9(12-13)14(15)16;1-11-7-3-2-4-8(5-7)14-6-12-9(10)13-14;1-9-7-4-2-3-6(5-7)8(10)11;8-7(9,10)5-2-1-3-6(11)4-5;7-6(8)2-3-1-4-5-2;;;;/h2-10H,(H,22,23);2-6H;2-6H,(H2,10,13);2-5,10-11H;1-4H;1H,(H,3,4,5);4*1H4
InChIKeyFPJNZSAMUBIOAP-UHFFFAOYSA-N
XLogP13.19
TPSA315.93 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.83
LogP ≤ 513.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole with MolForge

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Related Compounds

5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 161392415
2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 704906
[3-(trifluoromethyl)phenyl]boronic acid
CID 160780099
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 134589693
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 158759187
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
6-chloro-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80762662
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170970744
1-(3-fluorophenyl)-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 134589818
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649
N-(3-tert-butylphenyl)-1H-1,2,4-triazol-5-amine
CID 129131969

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole?
The IUPAC name of 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole (CID 158102036) is 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole is C.C.C.C.FC(F)(F)c1cccc(I)c1.O=[N+]([O-])c1ncn[nH]1.[C-]#[N+]c1cccc(-n2cnc(N)n2)c1.[C-]#[N+]c1cccc(-n2cnc(Nc3cccc(C(F)(F)F)c3)n2)c1.[C-]#[N+]c1cccc(-n2cnc([N+](=O)[O-])n2)c1.[C-]#[N+]c1cccc(B(O)O)c1.
What is the InChIKey of 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole?
The InChIKey is FPJNZSAMUBIOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5.C9H5N5O2.C9H7N5.C7H6BNO2.C7H4F3I.C2H2N4O2.4CH4/c1-20-12-5-3-7-14(9-12)24-10-21-15(23-24)22-13-6-2-4-11(8-13)16(17,18)19;1-10-7-3-2-4-8(5-7)13-6-11-9(12-13)14(15)16;1-11-7-3-2-4-8(5-7)14-6-12-9(10)13-14;1-9-7-4-2-3-6(5-7)8(10)11;8-7(9,10)5-2-1-3-6(11)4-5;7-6(8)2-3-1-4-5-2;;;;/h2-10H,(H,22,23);2-6H;2-6H,(H2,10,13);2-5,10-11H;1-4H;1H,(H,3,4,5);4*1H4.
What are the key properties of 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole?
1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole has a molecular weight of 1326.83 g/mol, XLogP of 13.19, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(trifluoromethyl)benzene;(3-isocyanophenyl)boronic acid;1-(3-isocyanophenyl)-3-nitro-1,2,4-triazole;1-(3-isocyanophenyl)-1,2,4-triazol-3-amine;1-(3-isocyanophenyl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;methane;5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 158102036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).