[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C18H28ClN6OS+ — CID 2128592

IUPAC[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C18H27ClN6OS/c1-5-7-10-25-17(14(6-2)24(3)4)22-23-18(25)27-12-16(26)21-15-9-8-13(19)11-20-15/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,20,21,26)/p+1/t14-/m0/s1
InChIKeyWSUYJJDHGNIIDC-AWEZNQCLSA-O
MW411.98 g/mol
LogP2.45
Rot. Bonds10

About [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 2128592) has the molecular formula C18H28ClN6OS+ and a molecular weight of 411.98 g/mol. Its IUPAC name is [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID2128592
Molecular FormulaC18H28ClN6OS+
Molecular Weight411.98 g/mol
Exact Mass411.17
IUPAC Name[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C18H27ClN6OS/c1-5-7-10-25-17(14(6-2)24(3)4)22-23-18(25)27-12-16(26)21-15-9-8-13(19)11-20-15/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,20,21,26)/p+1/t14-/m0/s1
InChIKeyWSUYJJDHGNIIDC-AWEZNQCLSA-O
XLogP2.45
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(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-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669305
[(1R)-1-[4-butyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252954
[(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-(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-cyanoanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252893
[(1R)-1-[4-butyl-5-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252780
[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252748
[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665262
[(1R)-1-[4-butyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252798
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16570370

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 2128592) is [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CCCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1[C@H](CC)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is WSUYJJDHGNIIDC-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H27ClN6OS/c1-5-7-10-25-17(14(6-2)24(3)4)22-23-18(25)27-12-16(26)21-15-9-8-13(19)11-20-15/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,20,21,26)/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 411.98 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 2128592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).