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

C18H22N8O — CID 25251720

IUPAC(Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide
SMILESCCc1nc(NC(=O)/C=C(/Cc2ccccc2)Nc2n[nH]c(CC)n2)n[nH]1
InChIInChI=1S/C18H22N8O/c1-3-14-20-17(25-23-14)19-13(10-12-8-6-5-7-9-12)11-16(27)22-18-21-15(4-2)24-26-18/h5-9,11H,3-4,10H2,1-2H3,(H2,19,20,23,25)(H2,21,22,24,26,27)/b13-11-
InChIKeyNVZBWDALKHZHNC-QBFSEMIESA-N
MW366.43 g/mol
LogP2.22
Rot. Bonds8

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

(Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide (PubChem CID 25251720) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide
PubChem CID25251720
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name(Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide
SMILESCCc1nc(NC(=O)/C=C(/Cc2ccccc2)Nc2n[nH]c(CC)n2)n[nH]1
InChIInChI=1S/C18H22N8O/c1-3-14-20-17(25-23-14)19-13(10-12-8-6-5-7-9-12)11-16(27)22-18-21-15(4-2)24-26-18/h5-9,11H,3-4,10H2,1-2H3,(H2,19,20,23,25)(H2,21,22,24,26,27)/b13-11-
InChIKeyNVZBWDALKHZHNC-QBFSEMIESA-N
XLogP2.22
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.22
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 (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide?
The IUPAC name of (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide (CID 25251720) is (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide.
What is the SMILES notation for (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide?
The canonical SMILES for (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide is CCc1nc(NC(=O)/C=C(/Cc2ccccc2)Nc2n[nH]c(CC)n2)n[nH]1.
What is the InChIKey of (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide?
The InChIKey is NVZBWDALKHZHNC-QBFSEMIESA-N. The full InChI is InChI=1S/C18H22N8O/c1-3-14-20-17(25-23-14)19-13(10-12-8-6-5-7-9-12)11-16(27)22-18-21-15(4-2)24-26-18/h5-9,11H,3-4,10H2,1-2H3,(H2,19,20,23,25)(H2,21,22,24,26,27)/b13-11-.
What are the key properties of (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide?
(Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide has a molecular weight of 366.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)amino]-4-phenylbut-2-enamide is sourced from PubChem (CID 25251720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).