(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide

C21H24N4O2S — CID 8740303

IUPAC(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCCc1ccc(-c2nc(S[C@@H](C)C(=O)NCc3ccccc3OC)n[nH]2)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-15-9-11-16(12-10-15)19-23-21(25-24-19)28-14(2)20(26)22-13-17-7-5-6-8-18(17)27-3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,24,25)/t14-/m0/s1
InChIKeyBPNLOMSAGBSPPE-AWEZNQCLSA-N
MW396.52 g/mol
LogP3.84
Rot. Bonds8

About (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide

(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 8740303) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID8740303
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCCc1ccc(-c2nc(S[C@@H](C)C(=O)NCc3ccccc3OC)n[nH]2)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-15-9-11-16(12-10-15)19-23-21(25-24-19)28-14(2)20(26)22-13-17-7-5-6-8-18(17)27-3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,24,25)/t14-/m0/s1
InChIKeyBPNLOMSAGBSPPE-AWEZNQCLSA-N
XLogP3.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.84
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-(2-methoxyethyl)propanamide
CID 8740255
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738901
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7538174
(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
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8740282
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176
N-[(2-methoxyphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 51234035
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 8740303) is (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is CCc1ccc(-c2nc(S[C@@H](C)C(=O)NCc3ccccc3OC)n[nH]2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is BPNLOMSAGBSPPE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-15-9-11-16(12-10-15)19-23-21(25-24-19)28-14(2)20(26)22-13-17-7-5-6-8-18(17)27-3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 8740303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).