1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid

C38H33Br2F3N10O5 — CID 158003392

IUPAC1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.Cc1nc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)nn1Cc1cccc(Br)c1.Cc1nc(C(=O)NN)nn1Cc1cccc(Br)c1
InChIInChI=1S/C19H13BrF3N5O2.C11H12BrN5O.C8H8O2/c1-11-24-16(27-28(11)10-12-3-2-4-14(20)9-12)18-26-25-17(29-18)13-5-7-15(8-6-13)30-19(21,22)23;1-7-14-10(11(18)15-13)16-17(7)6-8-3-2-4-9(12)5-8;1-6-2-4-7(5-3-6)8(9)10/h2-9H,10H2,1H3;2-5H,6,13H2,1H3,(H,15,18);2-5H,1H3,(H,9,10)
InChIKeyFDZPTPJEZZKJCK-UHFFFAOYSA-N
MW926.55 g/mol
LogP7.71
Rot. Bonds9

About 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid

1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid (PubChem CID 158003392) has the molecular formula C38H33Br2F3N10O5 and a molecular weight of 926.55 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid
PubChem CID158003392
Molecular FormulaC38H33Br2F3N10O5
Molecular Weight926.55 g/mol
Exact Mass924.10
IUPAC Name1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.Cc1nc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)nn1Cc1cccc(Br)c1.Cc1nc(C(=O)NN)nn1Cc1cccc(Br)c1
InChIInChI=1S/C19H13BrF3N5O2.C11H12BrN5O.C8H8O2/c1-11-24-16(27-28(11)10-12-3-2-4-14(20)9-12)18-26-25-17(29-18)13-5-7-15(8-6-13)30-19(21,22)23;1-7-14-10(11(18)15-13)16-17(7)6-8-3-2-4-9(12)5-8;1-6-2-4-7(5-3-6)8(9)10/h2-9H,10H2,1H3;2-5H,6,13H2,1H3,(H,15,18);2-5H,1H3,(H,9,10)
InChIKeyFDZPTPJEZZKJCK-UHFFFAOYSA-N
XLogP7.71
TPSA201.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.55
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid (CID 158003392) is 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1.Cc1nc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)nn1Cc1cccc(Br)c1.Cc1nc(C(=O)NN)nn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid?
The InChIKey is FDZPTPJEZZKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N5O2.C11H12BrN5O.C8H8O2/c1-11-24-16(27-28(11)10-12-3-2-4-14(20)9-12)18-26-25-17(29-18)13-5-7-15(8-6-13)30-19(21,22)23;1-7-14-10(11(18)15-13)16-17(7)6-8-3-2-4-9(12)5-8;1-6-2-4-7(5-3-6)8(9)10/h2-9H,10H2,1H3;2-5H,6,13H2,1H3,(H,15,18);2-5H,1H3,(H,9,10).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid?
1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid has a molecular weight of 926.55 g/mol, XLogP of 7.71, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid is sourced from PubChem (CID 158003392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).