(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide

C18H24N4OS — CID 95179100

IUPAC(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
SMILESCCn1c(CCNC(=O)/C=C/c2cc(C)c(C)cc2C)n[nH]c1=S
InChIInChI=1S/C18H24N4OS/c1-5-22-16(20-21-18(22)24)8-9-19-17(23)7-6-15-11-13(3)12(2)10-14(15)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,23)(H,21,24)/b7-6+
InChIKeyXMBADFAGMSLCEM-VOTSOKGWSA-N
MW344.48 g/mol
LogP3.26
Rot. Bonds6

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

(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide (PubChem CID 95179100) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
PubChem CID95179100
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
SMILESCCn1c(CCNC(=O)/C=C/c2cc(C)c(C)cc2C)n[nH]c1=S
InChIInChI=1S/C18H24N4OS/c1-5-22-16(20-21-18(22)24)8-9-19-17(23)7-6-15-11-13(3)12(2)10-14(15)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,23)(H,21,24)/b7-6+
InChIKeyXMBADFAGMSLCEM-VOTSOKGWSA-N
XLogP3.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 95179151
N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 47381439
2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 56578318
(E)-N-[2-(furan-2-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 55686707
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 126807386
2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56578314
2-(2,4-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56565007
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 56578186
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)cyclopropane-1-carboxamide
CID 102558496

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide (CID 95179100) is (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide is CCn1c(CCNC(=O)/C=C/c2cc(C)c(C)cc2C)n[nH]c1=S.
What is the InChIKey of (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The InChIKey is XMBADFAGMSLCEM-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-5-22-16(20-21-18(22)24)8-9-19-17(23)7-6-15-11-13(3)12(2)10-14(15)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,23)(H,21,24)/b7-6+.
What are the key properties of (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?
(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide has a molecular weight of 344.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 95179100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).