benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane

C44H49Cl2N11O8 — CID 160624800

IUPACbenzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane
SMILESC.C.NNC(=O)c1ccccc1.On1nnc2ccccc21.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@H](C)O)cc1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@H](C)O)cc1Cl
InChIInChI=1S/C18H17ClN4O3.C11H11ClN2O3.C7H8N2O.C6H5N3O.2CH4/c1-11(24)16(21-13-8-9-15(20-2)14(19)10-13)18(26)23-22-17(25)12-6-4-3-5-7-12;1-6(15)10(11(16)17)14-7-3-4-9(13-2)8(12)5-7;8-9-7(10)6-4-2-1-3-5-6;10-9-6-4-2-1-3-5(6)7-8-9;;/h3-11,16,21,24H,1H3,(H,22,25)(H,23,26);3-6,10,14-15H,1H3,(H,16,17);1-5H,8H2,(H,9,10);1-4,10H;2*1H4/t11-,16+;6-,10+;;;;/m00..../s1
InChIKeyRHDTYTGCIPAGJU-GACHIFFHSA-N
MW930.85 g/mol
LogP6.88
Rot. Bonds10

About benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane

benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane (PubChem CID 160624800) has the molecular formula C44H49Cl2N11O8 and a molecular weight of 930.85 g/mol. Its IUPAC name is benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane.

Molecular Properties

Compound Namebenzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane
PubChem CID160624800
Molecular FormulaC44H49Cl2N11O8
Molecular Weight930.85 g/mol
Exact Mass929.31
IUPAC Namebenzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane
SMILESC.C.NNC(=O)c1ccccc1.On1nnc2ccccc21.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@H](C)O)cc1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@H](C)O)cc1Cl
InChIInChI=1S/C18H17ClN4O3.C11H11ClN2O3.C7H8N2O.C6H5N3O.2CH4/c1-11(24)16(21-13-8-9-15(20-2)14(19)10-13)18(26)23-22-17(25)12-6-4-3-5-7-12;1-6(15)10(11(16)17)14-7-3-4-9(13-2)8(12)5-7;8-9-7(10)6-4-2-1-3-5-6;10-9-6-4-2-1-3-5(6)7-8-9;;/h3-11,16,21,24H,1H3,(H,22,25)(H,23,26);3-6,10,14-15H,1H3,(H,16,17);1-5H,8H2,(H,9,10);1-4,10H;2*1H4/t11-,16+;6-,10+;;;;/m00..../s1
InChIKeyRHDTYTGCIPAGJU-GACHIFFHSA-N
XLogP6.88
TPSA274.80 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500930.85
LogP ≤ 56.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane with MolForge

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Related Compounds

benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
CID 158212456
4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
CID 160502341
azane;(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide
CID 161285709
2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole
CID 161089312
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
CID 159796867
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid
CID 131720170
2-amino-2-methylpropanamide;1-hydroxybenzotriazole
CID 160606346
argon;1-hydroxybenzotriazole
CID 87516361

Frequently Asked Questions

What is the IUPAC name of benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane?
The IUPAC name of benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane (CID 160624800) is benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane.
What is the SMILES notation for benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane?
The canonical SMILES for benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane is C.C.NNC(=O)c1ccccc1.On1nnc2ccccc21.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@H](C)O)cc1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@H](C)O)cc1Cl.
What is the InChIKey of benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane?
The InChIKey is RHDTYTGCIPAGJU-GACHIFFHSA-N. The full InChI is InChI=1S/C18H17ClN4O3.C11H11ClN2O3.C7H8N2O.C6H5N3O.2CH4/c1-11(24)16(21-13-8-9-15(20-2)14(19)10-13)18(26)23-22-17(25)12-6-4-3-5-7-12;1-6(15)10(11(16)17)14-7-3-4-9(13-2)8(12)5-7;8-9-7(10)6-4-2-1-3-5-6;10-9-6-4-2-1-3-5(6)7-8-9;;/h3-11,16,21,24H,1H3,(H,22,25)(H,23,26);3-6,10,14-15H,1H3,(H,16,17);1-5H,8H2,(H,9,10);1-4,10H;2*1H4/t11-,16+;6-,10+;;;;/m00..../s1.
What are the key properties of benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane?
benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane has a molecular weight of 930.85 g/mol, XLogP of 6.88, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane is sourced from PubChem (CID 160624800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).