(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H20N4O2S — CID 40799088

IUPAC(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n[nH]1
InChIInChI=1S/C16H20N4O2S/c1-4-5-14-18-16(20-19-14)23-11(3)15(22)17-13-8-6-12(7-9-13)10(2)21/h6-9,11H,4-5H2,1-3H3,(H,17,22)(H,18,19,20)/t11-/m0/s1
InChIKeyJAAQBWDKECZAQI-NSHDSACASA-N
MW332.43 g/mol
LogP3.08
Rot. Bonds7

About (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 40799088) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID40799088
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n[nH]1
InChIInChI=1S/C16H20N4O2S/c1-4-5-14-18-16(20-19-14)23-11(3)15(22)17-13-8-6-12(7-9-13)10(2)21/h6-9,11H,4-5H2,1-3H3,(H,17,22)(H,18,19,20)/t11-/m0/s1
InChIKeyJAAQBWDKECZAQI-NSHDSACASA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24591648
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
(2R)-N-(4-acetylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361109
N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18291862
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 83478147
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 18158250
(2R)-N-(4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799122
N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600609

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 40799088) is (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCc1nc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)n[nH]1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JAAQBWDKECZAQI-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-5-14-18-16(20-19-14)23-11(3)15(22)17-13-8-6-12(7-9-13)10(2)21/h6-9,11H,4-5H2,1-3H3,(H,17,22)(H,18,19,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 332.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40799088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).