[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C20H31N6O2S+ — CID 7252748

IUPAC[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1[C@@H](CC)[NH+](C)C
InChIInChI=1S/C20H30N6O2S/c1-5-7-13-26-18(16(6-2)25(3)4)22-24-20(26)29-14-17(27)21-23-19(28)15-11-9-8-10-12-15/h8-12,16H,5-7,13-14H2,1-4H3,(H,21,27)(H,23,28)/p+1/t16-/m1/s1
InChIKeyRLAHXVAOSLAZEK-MRXNPFEDSA-O
MW419.58 g/mol
LogP1.23
Rot. Bonds10

About [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252748) has the molecular formula C20H31N6O2S+ and a molecular weight of 419.58 g/mol. Its IUPAC name is [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252748
Molecular FormulaC20H31N6O2S+
Molecular Weight419.58 g/mol
Exact Mass419.22
IUPAC Name[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1[C@@H](CC)[NH+](C)C
InChIInChI=1S/C20H30N6O2S/c1-5-7-13-26-18(16(6-2)25(3)4)22-24-20(26)29-14-17(27)21-23-19(28)15-11-9-8-10-12-15/h8-12,16H,5-7,13-14H2,1-4H3,(H,21,27)(H,23,28)/p+1/t16-/m1/s1
InChIKeyRLAHXVAOSLAZEK-MRXNPFEDSA-O
XLogP1.23
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2668780
[(1R)-1-[4-butyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252954
[(1R)-1-[4-butyl-5-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252893
[(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252787
[(1S)-1-[4-butyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252936
[(1R)-1-[4-butyl-5-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252780
[(1R)-1-[4-butyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252798
[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2128592
[(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669305
[(1S)-1-[4-butyl-5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665763
[(1S)-1-[4-butyl-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669277
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252748) is [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CCCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1[C@@H](CC)[NH+](C)C.
What is the InChIKey of [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is RLAHXVAOSLAZEK-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H30N6O2S/c1-5-7-13-26-18(16(6-2)25(3)4)22-24-20(26)29-14-17(27)21-23-19(28)15-11-9-8-10-12-15/h8-12,16H,5-7,13-14H2,1-4H3,(H,21,27)(H,23,28)/p+1/t16-/m1/s1.
What are the key properties of [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 419.58 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).