(E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid

C7H8N4O3 — CID 82335526

IUPAC(E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H8N4O3/c1-4(2-5(12)13)6(14)10-7-8-3-9-11-7/h2-3H,1H3,(H,12,13)(H2,8,9,10,11,14)/b4-2+
InChIKeyOESSRMDICLBPQU-DUXPYHPUSA-N
MW196.17 g/mol
LogP-0.23
Rot. Bonds3

About (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid

(E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid (PubChem CID 82335526) has the molecular formula C7H8N4O3 and a molecular weight of 196.17 g/mol. Its IUPAC name is (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
PubChem CID82335526
Molecular FormulaC7H8N4O3
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Name(E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H8N4O3/c1-4(2-5(12)13)6(14)10-7-8-3-9-11-7/h2-3H,1H3,(H,12,13)(H2,8,9,10,11,14)/b4-2+
InChIKeyOESSRMDICLBPQU-DUXPYHPUSA-N
XLogP-0.23
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
CID 122235567
2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 82110523
N-(1H-1,2,4-triazol-5-yl)but-2-enamide
CID 76981365
N'-(1-hydroxy-2-methylpropan-2-yl)-N-(1H-1,2,4-triazol-5-yl)oxamide
CID 108529940
N-(1H-1,2,4-triazol-5-yl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108526242
N-cyclopentyl-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108506010
4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one
CID 76763308
N-(1H-1,2,4-triazol-5-yl)butanamide
CID 5020131
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
CID 4577270
2-methoxy-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 115589055
N-(2-propan-2-ylphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108500578
N-(5-chloro-2-methylphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108511819

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid (CID 82335526) is (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid is C/C(=C\C(=O)O)C(=O)Nc1ncn[nH]1.
What is the InChIKey of (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
The InChIKey is OESSRMDICLBPQU-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H8N4O3/c1-4(2-5(12)13)6(14)10-7-8-3-9-11-7/h2-3H,1H3,(H,12,13)(H2,8,9,10,11,14)/b4-2+.
What are the key properties of (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
(E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid has a molecular weight of 196.17 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid is sourced from PubChem (CID 82335526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).