(Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide

C15H20F3N7O5S — CID 70443467

IUPAC(Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide
SMILESNC(=O)CCCCSc1ncnc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H16F3N7OS.C4H4O4/c12-11(13,14)5-17-8(16)20-9-18-6-19-10(21-9)23-4-2-1-3-7(15)22;5-3(6)1-2-4(7)8/h6H,1-5H2,(H2,15,22)(H3,16,17,18,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKCZYJQOMQXLVRI-BTJKTKAUSA-N
MW467.43 g/mol
LogP0.62
Rot. Bonds10

About (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide

(Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide (PubChem CID 70443467) has the molecular formula C15H20F3N7O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide
PubChem CID70443467
Molecular FormulaC15H20F3N7O5S
Molecular Weight467.43 g/mol
Exact Mass467.12
IUPAC Name(Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide
SMILESNC(=O)CCCCSc1ncnc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H16F3N7OS.C4H4O4/c12-11(13,14)5-17-8(16)20-9-18-6-19-10(21-9)23-4-2-1-3-7(15)22;5-3(6)1-2-4(7)8/h6H,1-5H2,(H2,15,22)(H3,16,17,18,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKCZYJQOMQXLVRI-BTJKTKAUSA-N
XLogP0.62
TPSA206.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

(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
(Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide
CID 88667911
N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
CID 21279829
1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298746
but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70393668
but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70482276
1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine
CID 21298699
[1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate
CID 88667880
but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
CID 173403368
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298730
but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
CID 173403205
1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298751

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide?
The IUPAC name of (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide (CID 70443467) is (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide is NC(=O)CCCCSc1ncnc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide?
The InChIKey is KCZYJQOMQXLVRI-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H16F3N7OS.C4H4O4/c12-11(13,14)5-17-8(16)20-9-18-6-19-10(21-9)23-4-2-1-3-7(15)22;5-3(6)1-2-4(7)8/h6H,1-5H2,(H2,15,22)(H3,16,17,18,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide?
(Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide has a molecular weight of 467.43 g/mol, XLogP of 0.62, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;5-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3,5-triazin-2-yl]sulfanyl]pentanamide is sourced from PubChem (CID 70443467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).