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

C18H20N4O2S — CID 7538174

IUPAC(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCCc1ccc(-c2nc(S[C@H](C)C(=O)NCc3ccco3)n[nH]2)cc1
InChIInChI=1S/C18H20N4O2S/c1-3-13-6-8-14(9-7-13)16-20-18(22-21-16)25-12(2)17(23)19-11-15-5-4-10-24-15/h4-10,12H,3,11H2,1-2H3,(H,19,23)(H,20,21,22)/t12-/m1/s1
InChIKeyAGTWQTMIFSHFPD-GFCCVEGCSA-N
MW356.45 g/mol
LogP3.42
Rot. Bonds7

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

(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 7538174) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
PubChem CID7538174
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCCc1ccc(-c2nc(S[C@H](C)C(=O)NCc3ccco3)n[nH]2)cc1
InChIInChI=1S/C18H20N4O2S/c1-3-13-6-8-14(9-7-13)16-20-18(22-21-16)25-12(2)17(23)19-11-15-5-4-10-24-15/h4-10,12H,3,11H2,1-2H3,(H,19,23)(H,20,21,22)/t12-/m1/s1
InChIKeyAGTWQTMIFSHFPD-GFCCVEGCSA-N
XLogP3.42
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide with MolForge

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 43051158
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8740303
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8740255
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2R)-N-(2-cyanophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538229
N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557212
N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4825202
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 7538174) is (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is CCc1ccc(-c2nc(S[C@H](C)C(=O)NCc3ccco3)n[nH]2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is AGTWQTMIFSHFPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-3-13-6-8-14(9-7-13)16-20-18(22-21-16)25-12(2)17(23)19-11-15-5-4-10-24-15/h4-10,12H,3,11H2,1-2H3,(H,19,23)(H,20,21,22)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 356.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 7538174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).