(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H22N4O2S — CID 8959860

IUPAC(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccccc2C(C)=O)nnc1C1CC1
InChIInChI=1S/C18H22N4O2S/c1-4-22-16(13-9-10-13)20-21-18(22)25-12(3)17(24)19-15-8-6-5-7-14(15)11(2)23/h5-8,12-13H,4,9-10H2,1-3H3,(H,19,24)/t12-/m1/s1
InChIKeyFPMPLGYGKBIVIB-GFCCVEGCSA-N
MW358.47 g/mol
LogP3.50
Rot. Bonds7

About (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8959860) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8959860
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccccc2C(C)=O)nnc1C1CC1
InChIInChI=1S/C18H22N4O2S/c1-4-22-16(13-9-10-13)20-21-18(22)25-12(3)17(24)19-15-8-6-5-7-14(15)11(2)23/h5-8,12-13H,4,9-10H2,1-3H3,(H,19,24)/t12-/m1/s1
InChIKeyFPMPLGYGKBIVIB-GFCCVEGCSA-N
XLogP3.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8959812
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 8723904
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3167221
N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51235335
(2S)-N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739942
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 8959791
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46624738
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8959806
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378100
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 51209777

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8959860) is (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(S[C@H](C)C(=O)Nc2ccccc2C(C)=O)nnc1C1CC1.
What is the InChIKey of (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is FPMPLGYGKBIVIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-22-16(13-9-10-13)20-21-18(22)25-12(3)17(24)19-15-8-6-5-7-14(15)11(2)23/h5-8,12-13H,4,9-10H2,1-3H3,(H,19,24)/t12-/m1/s1.
What are the key properties of (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 358.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8959860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).