(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H12N4O3S — CID 114389191

IUPAC(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nnc(NC(=O)c2ccc(/C=C/C(=O)O)s2)nc1C
InChIInChI=1S/C13H12N4O3S/c1-7-8(2)16-17-13(14-7)15-12(20)10-5-3-9(21-10)4-6-11(18)19/h3-6H,1-2H3,(H,18,19)(H,14,15,17,20)/b6-4+
InChIKeyZCHQTFWNCSFCBA-GQCTYLIASA-N
MW304.33 g/mol
LogP1.90
Rot. Bonds4

About (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 114389191) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID114389191
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nnc(NC(=O)c2ccc(/C=C/C(=O)O)s2)nc1C
InChIInChI=1S/C13H12N4O3S/c1-7-8(2)16-17-13(14-7)15-12(20)10-5-3-9(21-10)4-6-11(18)19/h3-6H,1-2H3,(H,18,19)(H,14,15,17,20)/b6-4+
InChIKeyZCHQTFWNCSFCBA-GQCTYLIASA-N
XLogP1.90
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 114389191) is (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1nnc(NC(=O)c2ccc(/C=C/C(=O)O)s2)nc1C.
What is the InChIKey of (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZCHQTFWNCSFCBA-GQCTYLIASA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-7-8(2)16-17-13(14-7)15-12(20)10-5-3-9(21-10)4-6-11(18)19/h3-6H,1-2H3,(H,18,19)(H,14,15,17,20)/b6-4+.
What are the key properties of (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 304.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 114389191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).