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

C8H10N4O3 — CID 122235567

IUPAC(E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H10N4O3/c1-4(5(2)7(14)15)6(13)11-8-9-3-10-12-8/h3H,1-2H3,(H,14,15)(H2,9,10,11,12,13)/b5-4+
InChIKeyHHDVQZYSSFKUSV-SNAWJCMRSA-N
MW210.19 g/mol
LogP0.16
Rot. Bonds3

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

(E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid (PubChem CID 122235567) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
PubChem CID122235567
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name(E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H10N4O3/c1-4(5(2)7(14)15)6(13)11-8-9-3-10-12-8/h3H,1-2H3,(H,14,15)(H2,9,10,11,12,13)/b5-4+
InChIKeyHHDVQZYSSFKUSV-SNAWJCMRSA-N
XLogP0.16
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.16
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)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
CID 82335526
N-(1H-1,2,4-triazol-5-yl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108526242
N'-(1-hydroxy-2-methylpropan-2-yl)-N-(1H-1,2,4-triazol-5-yl)oxamide
CID 108529940
N-cyclopentyl-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108506010
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-(1H-1,2,4-triazol-5-yl)butanamide
CID 5020131
phenyl N-(1H-1,2,4-triazol-5-yl)carbamate
CID 19171442
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)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
The IUPAC name of (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid (CID 122235567) is (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid is C/C(C(=O)O)=C(/C)C(=O)Nc1ncn[nH]1.
What is the InChIKey of (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
The InChIKey is HHDVQZYSSFKUSV-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-4(5(2)7(14)15)6(13)11-8-9-3-10-12-8/h3H,1-2H3,(H,14,15)(H2,9,10,11,12,13)/b5-4+.
What are the key properties of (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid?
(E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid is sourced from PubChem (CID 122235567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).