(E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

C14H18N4OS2 — CID 26278243

IUPAC(E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCCSc1nnc([C@H](C)NC(=O)/C=C/c2cccs2)n1C
InChIInChI=1S/C14H18N4OS2/c1-4-20-14-17-16-13(18(14)3)10(2)15-12(19)8-7-11-6-5-9-21-11/h5-10H,4H2,1-3H3,(H,15,19)/b8-7+/t10-/m0/s1
InChIKeyONMIHCOWAXBHLR-JARNTUPDSA-N
MW322.46 g/mol
LogP2.88
Rot. Bonds6

About (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 26278243) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID26278243
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name(E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCCSc1nnc([C@H](C)NC(=O)/C=C/c2cccs2)n1C
InChIInChI=1S/C14H18N4OS2/c1-4-20-14-17-16-13(18(14)3)10(2)15-12(19)8-7-11-6-5-9-21-11/h5-10H,4H2,1-3H3,(H,15,19)/b8-7+/t10-/m0/s1
InChIKeyONMIHCOWAXBHLR-JARNTUPDSA-N
XLogP2.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-thiophen-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247935
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylacetamide
CID 45211869
N-propyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanamide
CID 18776403
N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
CID 42433946
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45200826
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 8759799
N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 2212899
(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
CID 115661838
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 42163862
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 46642025

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 26278243) is (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is CCSc1nnc([C@H](C)NC(=O)/C=C/c2cccs2)n1C.
What is the InChIKey of (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ONMIHCOWAXBHLR-JARNTUPDSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-4-20-14-17-16-13(18(14)3)10(2)15-12(19)8-7-11-6-5-9-21-11/h5-10H,4H2,1-3H3,(H,15,19)/b8-7+/t10-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 322.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 26278243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).