[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C23H28ClN6O2S+ — CID 2668780

IUPAC[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C23H27ClN6O2S/c1-4-19(29(2)3)21-26-28-23(30(21)14-16-8-6-5-7-9-16)33-15-20(31)25-27-22(32)17-10-12-18(24)13-11-17/h5-13,19H,4,14-15H2,1-3H3,(H,25,31)(H,27,32)/p+1/t19-/m0/s1
InChIKeyZJFPXYXPJZBXQV-IBGZPJMESA-O
MW488.04 g/mol
LogP2.13
Rot. Bonds9

About [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 2668780) has the molecular formula C23H28ClN6O2S+ and a molecular weight of 488.04 g/mol. Its IUPAC name is [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID2668780
Molecular FormulaC23H28ClN6O2S+
Molecular Weight488.04 g/mol
Exact Mass487.17
IUPAC Name[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C23H27ClN6O2S/c1-4-19(29(2)3)21-26-28-23(30(21)14-16-8-6-5-7-9-16)33-15-20(31)25-27-22(32)17-10-12-18(24)13-11-17/h5-13,19H,4,14-15H2,1-3H3,(H,25,31)(H,27,32)/p+1/t19-/m0/s1
InChIKeyZJFPXYXPJZBXQV-IBGZPJMESA-O
XLogP2.13
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665262
[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252748
[(1S)-1-[4-benzyl-5-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252496
[(1S)-1-[4-benzyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669723
N-[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzamide
CID 4882495
[(1S)-1-[4-benzyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665634
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
N'-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-chlorobenzohydrazide
CID 3308444
[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252597
4-chloro-N'-[2-(2-methylphenyl)sulfanylacetyl]benzohydrazide
CID 7780155
[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252513
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 864298

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 2668780) is [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@@H](c1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is ZJFPXYXPJZBXQV-IBGZPJMESA-O. The full InChI is InChI=1S/C23H27ClN6O2S/c1-4-19(29(2)3)21-26-28-23(30(21)14-16-8-6-5-7-9-16)33-15-20(31)25-27-22(32)17-10-12-18(24)13-11-17/h5-13,19H,4,14-15H2,1-3H3,(H,25,31)(H,27,32)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 488.04 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 2668780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).