(E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide

C12H15F3N8O — CID 42652124

IUPAC(E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide
SMILESCCc1nc(NC(=O)/C=C(/Nc2n[nH]c(CC)n2)C(F)(F)F)n[nH]1
InChIInChI=1S/C12H15F3N8O/c1-3-7-17-10(22-20-7)16-6(12(13,14)15)5-9(24)19-11-18-8(4-2)21-23-11/h5H,3-4H2,1-2H3,(H2,16,17,20,22)(H2,18,19,21,23,24)/b6-5+
InChIKeyHLEBEGVJNOJUTC-AATRIKPKSA-N
MW344.30 g/mol
LogP1.54
Rot. Bonds6

About (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide

(E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide (PubChem CID 42652124) has the molecular formula C12H15F3N8O and a molecular weight of 344.30 g/mol. Its IUPAC name is (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide
PubChem CID42652124
Molecular FormulaC12H15F3N8O
Molecular Weight344.30 g/mol
Exact Mass344.13
IUPAC Name(E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide
SMILESCCc1nc(NC(=O)/C=C(/Nc2n[nH]c(CC)n2)C(F)(F)F)n[nH]1
InChIInChI=1S/C12H15F3N8O/c1-3-7-17-10(22-20-7)16-6(12(13,14)15)5-9(24)19-11-18-8(4-2)21-23-11/h5H,3-4H2,1-2H3,(H2,16,17,20,22)(H2,18,19,21,23,24)/b6-5+
InChIKeyHLEBEGVJNOJUTC-AATRIKPKSA-N
XLogP1.54
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.54
H-Bond Donors ≤ 54
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)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide (CID 42652124) is (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide is CCc1nc(NC(=O)/C=C(/Nc2n[nH]c(CC)n2)C(F)(F)F)n[nH]1.
What is the InChIKey of (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide?
The InChIKey is HLEBEGVJNOJUTC-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15F3N8O/c1-3-7-17-10(22-20-7)16-6(12(13,14)15)5-9(24)19-11-18-8(4-2)21-23-11/h5H,3-4H2,1-2H3,(H2,16,17,20,22)(H2,18,19,21,23,24)/b6-5+.
What are the key properties of (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide?
(E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide has a molecular weight of 344.30 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 42652124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).