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

C14H27N6O2S+ — CID 7252787

IUPAC[(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)NC(N)=O)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C14H26N6O2S/c1-5-7-8-20-12(10(6-2)19(3)4)17-18-14(20)23-9-11(21)16-13(15)22/h10H,5-9H2,1-4H3,(H3,15,16,21,22)/p+1/t10-/m0/s1
InChIKeyLEUKPZYUCIABEA-JTQLQIEISA-O
MW343.48 g/mol
LogP-0.04
Rot. Bonds9

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

[(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252787) has the molecular formula C14H27N6O2S+ and a molecular weight of 343.48 g/mol. Its IUPAC name is [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252787
Molecular FormulaC14H27N6O2S+
Molecular Weight343.48 g/mol
Exact Mass343.19
IUPAC Name[(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)NC(N)=O)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C14H26N6O2S/c1-5-7-8-20-12(10(6-2)19(3)4)17-18-14(20)23-9-11(21)16-13(15)22/h10H,5-9H2,1-4H3,(H3,15,16,21,22)/p+1/t10-/m0/s1
InChIKeyLEUKPZYUCIABEA-JTQLQIEISA-O
XLogP-0.04
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[(1R)-1-[4-butyl-5-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252780
[(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-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252748
[(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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2128592
[(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-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252936
[(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-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669277
[(1R)-1-[4-butyl-5-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252893
[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2541873
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-carbamoylacetamide
CID 25405496

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252787) is [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CCCCn1c(SCC(=O)NC(N)=O)nnc1[C@H](CC)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is LEUKPZYUCIABEA-JTQLQIEISA-O. The full InChI is InChI=1S/C14H26N6O2S/c1-5-7-8-20-12(10(6-2)19(3)4)17-18-14(20)23-9-11(21)16-13(15)22/h10H,5-9H2,1-4H3,(H3,15,16,21,22)/p+1/t10-/m0/s1.
What are the key properties of [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 343.48 g/mol, XLogP of -0.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).