[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C18H27N6O2S+ — CID 7252597

IUPAC[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(S[C@H](C)C(=O)NC(N)=O)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C18H26N6O2S/c1-5-14(23(3)4)15-21-22-18(27-12(2)16(25)20-17(19)26)24(15)11-13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H3,19,20,25,26)/p+1/t12-,14+/m1/s1
InChIKeyGXUKTFSRZBIQNH-OCCSQVGLSA-O
MW391.52 g/mol
LogP0.60
Rot. Bonds8

About [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252597) has the molecular formula C18H27N6O2S+ and a molecular weight of 391.52 g/mol. Its IUPAC name is [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252597
Molecular FormulaC18H27N6O2S+
Molecular Weight391.52 g/mol
Exact Mass391.19
IUPAC Name[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(S[C@H](C)C(=O)NC(N)=O)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C18H26N6O2S/c1-5-14(23(3)4)15-21-22-18(27-12(2)16(25)20-17(19)26)24(15)11-13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H3,19,20,25,26)/p+1/t12-,14+/m1/s1
InChIKeyGXUKTFSRZBIQNH-OCCSQVGLSA-O
XLogP0.60
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665298
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
[(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
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16512212
[(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-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665262
[(1S)-1-[4-benzyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669723
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7363140

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252597) is [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@@H](c1nnc(S[C@H](C)C(=O)NC(N)=O)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is GXUKTFSRZBIQNH-OCCSQVGLSA-O. The full InChI is InChI=1S/C18H26N6O2S/c1-5-14(23(3)4)15-21-22-18(27-12(2)16(25)20-17(19)26)24(15)11-13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H3,19,20,25,26)/p+1/t12-,14+/m1/s1.
What are the key properties of [(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 391.52 g/mol, XLogP of 0.60, 8 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-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).