2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C15H19BrN4OS2 — CID 17021487

IUPAC2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2cc(Br)c(CC)s2)n1CC
InChIInChI=1S/C15H19BrN4OS2/c1-4-7-17-13(21)9-22-15-19-18-14(20(15)6-3)12-8-10(16)11(5-2)23-12/h4,8H,1,5-7,9H2,2-3H3,(H,17,21)
InChIKeyDNNQCYFCYCIRCO-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.75
Rot. Bonds8

About 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 17021487) has the molecular formula C15H19BrN4OS2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID17021487
Molecular FormulaC15H19BrN4OS2
Molecular Weight415.38 g/mol
Exact Mass414.02
IUPAC Name2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2cc(Br)c(CC)s2)n1CC
InChIInChI=1S/C15H19BrN4OS2/c1-4-7-17-13(21)9-22-15-19-18-14(20(15)6-3)12-8-10(16)11(5-2)23-12/h4,8H,1,5-7,9H2,2-3H3,(H,17,21)
InChIKeyDNNQCYFCYCIRCO-UHFFFAOYSA-N
XLogP3.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4776144
2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 19615160
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51141954
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 3461138
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19581281
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 51140519
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500186
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 78763499
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 51302797

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 17021487) is 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2cc(Br)c(CC)s2)n1CC.
What is the InChIKey of 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is DNNQCYFCYCIRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS2/c1-4-7-17-13(21)9-22-15-19-18-14(20(15)6-3)12-8-10(16)11(5-2)23-12/h4,8H,1,5-7,9H2,2-3H3,(H,17,21).
What are the key properties of 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 415.38 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 17021487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).