[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C18H26FN6O2S+ — CID 7249522

IUPAC[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC(C)NC(=O)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H25FN6O2S/c1-11(2)20-17(27)21-15(26)10-28-18-23-22-16(12(3)24(4)5)25(18)14-8-6-13(19)7-9-14/h6-9,11-12H,10H2,1-5H3,(H2,20,21,26,27)/p+1/t12-/m0/s1
InChIKeyDFQZPNHMAMJLGP-LBPRGKRZSA-O
MW409.51 g/mol
LogP0.94
Rot. Bonds7

About [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7249522) has the molecular formula C18H26FN6O2S+ and a molecular weight of 409.51 g/mol. Its IUPAC name is [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7249522
Molecular FormulaC18H26FN6O2S+
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC(C)NC(=O)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H25FN6O2S/c1-11(2)20-17(27)21-15(26)10-28-18-23-22-16(12(3)24(4)5)25(18)14-8-6-13(19)7-9-14/h6-9,11-12H,10H2,1-5H3,(H2,20,21,26,27)/p+1/t12-/m0/s1
InChIKeyDFQZPNHMAMJLGP-LBPRGKRZSA-O
XLogP0.94
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249704
[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7256970
[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2127461
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16532056
[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249496
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2499858
[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128574
[(1R)-1-[5-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128578
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249538
[(1S)-1-[5-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249728

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7249522) is [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is CC(C)NC(=O)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is DFQZPNHMAMJLGP-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H25FN6O2S/c1-11(2)20-17(27)21-15(26)10-28-18-23-22-16(12(3)24(4)5)25(18)14-8-6-13(19)7-9-14/h6-9,11-12H,10H2,1-5H3,(H2,20,21,26,27)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 409.51 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7249522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).