2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide

C12H16N4O2S — CID 43051158

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCCc1nc(SC(C)C(=O)NCc2ccco2)n[nH]1
InChIInChI=1S/C12H16N4O2S/c1-3-10-14-12(16-15-10)19-8(2)11(17)13-7-9-5-4-6-18-9/h4-6,8H,3,7H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyZWPINVZZWLNJOC-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.76
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 43051158) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
PubChem CID43051158
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCCc1nc(SC(C)C(=O)NCc2ccco2)n[nH]1
InChIInChI=1S/C12H16N4O2S/c1-3-10-14-12(16-15-10)19-8(2)11(17)13-7-9-5-4-6-18-9/h4-6,8H,3,7H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyZWPINVZZWLNJOC-UHFFFAOYSA-N
XLogP1.76
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7538174
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 24600607
N-(furan-2-ylmethyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145488
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 51325265
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 18158250
(2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8628282
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2997808
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2093980
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylpropanamide
CID 6501399
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 134000058

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 43051158) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide is CCc1nc(SC(C)C(=O)NCc2ccco2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is ZWPINVZZWLNJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-10-14-12(16-15-10)19-8(2)11(17)13-7-9-5-4-6-18-9/h4-6,8H,3,7H2,1-2H3,(H,13,17)(H,14,15,16).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 280.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 43051158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).