[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid

C22H22ClN5O3 — CID 131720170

IUPAC[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid
SMILESCn1nnc2ccc(C(NN)c3ccc(Cl)cc3)cc21.O=C(O)[C@H](O)c1ccccc1
InChIInChI=1S/C14H14ClN5.C8H8O3/c1-20-13-8-10(4-7-12(13)18-19-20)14(17-16)9-2-5-11(15)6-3-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-8,14,17H,16H2,1H3;1-5,7,9H,(H,10,11)/t;7-/m.1/s1
InChIKeyBPRWTWYZIHSSQE-HMZWWLAASA-N
MW439.90 g/mol
LogP2.98
Rot. Bonds5

About [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid

[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid (PubChem CID 131720170) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid
PubChem CID131720170
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid
SMILESCn1nnc2ccc(C(NN)c3ccc(Cl)cc3)cc21.O=C(O)[C@H](O)c1ccccc1
InChIInChI=1S/C14H14ClN5.C8H8O3/c1-20-13-8-10(4-7-12(13)18-19-20)14(17-16)9-2-5-11(15)6-3-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-8,14,17H,16H2,1H3;1-5,7,9H,(H,10,11)/t;7-/m.1/s1
InChIKeyBPRWTWYZIHSSQE-HMZWWLAASA-N
XLogP2.98
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid?
The IUPAC name of [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid (CID 131720170) is [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid is Cn1nnc2ccc(C(NN)c3ccc(Cl)cc3)cc21.O=C(O)[C@H](O)c1ccccc1.
What is the InChIKey of [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid?
The InChIKey is BPRWTWYZIHSSQE-HMZWWLAASA-N. The full InChI is InChI=1S/C14H14ClN5.C8H8O3/c1-20-13-8-10(4-7-12(13)18-19-20)14(17-16)9-2-5-11(15)6-3-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-8,14,17H,16H2,1H3;1-5,7,9H,(H,10,11)/t;7-/m.1/s1.
What are the key properties of [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid?
[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid has a molecular weight of 439.90 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 131720170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).