(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide

C17H21N5O2S — CID 75533951

IUPAC(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H21N5O2S/c1-2-14-20-21-17(25)22(14)11-10-18-16(24)12-19-15(23)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3,(H,18,24)(H,19,23)(H,21,25)/b9-8+
InChIKeyDATGLLHJSTUSNF-CMDGGOBGSA-N
MW359.46 g/mol
LogP1.45
Rot. Bonds8

About (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 75533951) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID75533951
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H21N5O2S/c1-2-14-20-21-17(25)22(14)11-10-18-16(24)12-19-15(23)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3,(H,18,24)(H,19,23)(H,21,25)/b9-8+
InChIKeyDATGLLHJSTUSNF-CMDGGOBGSA-N
XLogP1.45
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 75533951) is (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide is CCc1n[nH]c(=S)n1CCNC(=O)CNC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is DATGLLHJSTUSNF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-2-14-20-21-17(25)22(14)11-10-18-16(24)12-19-15(23)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3,(H,18,24)(H,19,23)(H,21,25)/b9-8+.
What are the key properties of (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 359.46 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 75533951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).