2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide

C17H22N4O2S — CID 46805667

IUPAC2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide
SMILESCC(Sc1nncn1C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H22N4O2S/c1-11(24-16-20-18-10-21(16)5)14(22)12-6-8-13(9-7-12)19-15(23)17(2,3)4/h6-11H,1-5H3,(H,19,23)
InChIKeyKMERWHUCRYYLRM-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.16
Rot. Bonds5

About 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide

2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide (PubChem CID 46805667) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide
PubChem CID46805667
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide
SMILESCC(Sc1nncn1C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H22N4O2S/c1-11(24-16-20-18-10-21(16)5)14(22)12-6-8-13(9-7-12)19-15(23)17(2,3)4/h6-11H,1-5H3,(H,19,23)
InChIKeyKMERWHUCRYYLRM-UHFFFAOYSA-N
XLogP3.16
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide with MolForge

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Related Compounds

N-[4-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 55355996
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064
N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide
CID 16570709
N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 55357850
N-[4-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 42915823
N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625144
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977759
2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide
CID 51319824
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977951
2,2-dimethyl-N-[4-(2-quinolin-4-ylsulfanylpropanoyl)phenyl]propanamide
CID 56583692

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide (CID 46805667) is 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide is CC(Sc1nncn1C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide?
The InChIKey is KMERWHUCRYYLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(24-16-20-18-10-21(16)5)14(22)12-6-8-13(9-7-12)19-15(23)17(2,3)4/h6-11H,1-5H3,(H,19,23).
What are the key properties of 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide?
2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide has a molecular weight of 346.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide is sourced from PubChem (CID 46805667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).