(Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid

C12H15F3N6O4S — CID 70482388

IUPAC(Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid
SMILESN/C(=N\CC(F)(F)F)Nc1nc(SCCCOC(=O)/C=C\C(=O)O)n[nH]1
InChIInChI=1S/C12H15F3N6O4S/c13-12(14,15)6-17-9(16)18-10-19-11(21-20-10)26-5-1-4-25-8(24)3-2-7(22)23/h2-3H,1,4-6H2,(H,22,23)(H4,16,17,18,19,20,21)/b3-2-
InChIKeySBOGUKMEMMIHMD-IHWYPQMZSA-N
MW396.35 g/mol
LogP0.76
Rot. Bonds9

About (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid

(Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid (PubChem CID 70482388) has the molecular formula C12H15F3N6O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid
PubChem CID70482388
Molecular FormulaC12H15F3N6O4S
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name(Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid
SMILESN/C(=N\CC(F)(F)F)Nc1nc(SCCCOC(=O)/C=C\C(=O)O)n[nH]1
InChIInChI=1S/C12H15F3N6O4S/c13-12(14,15)6-17-9(16)18-10-19-11(21-20-10)26-5-1-4-25-8(24)3-2-7(22)23/h2-3H,1,4-6H2,(H,22,23)(H4,16,17,18,19,20,21)/b3-2-
InChIKeySBOGUKMEMMIHMD-IHWYPQMZSA-N
XLogP0.76
TPSA155.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid (CID 70482388) is (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid is N/C(=N\CC(F)(F)F)Nc1nc(SCCCOC(=O)/C=C\C(=O)O)n[nH]1.
What is the InChIKey of (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid?
The InChIKey is SBOGUKMEMMIHMD-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H15F3N6O4S/c13-12(14,15)6-17-9(16)18-10-19-11(21-20-10)26-5-1-4-25-8(24)3-2-7(22)23/h2-3H,1,4-6H2,(H,22,23)(H4,16,17,18,19,20,21)/b3-2-.
What are the key properties of (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid?
(Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid has a molecular weight of 396.35 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[3-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]propoxy]but-2-enoic acid is sourced from PubChem (CID 70482388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).