2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C18H16ClN5O2S — CID 71005904

IUPAC2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(=O)n1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1cncc(Cl)c1
InChIInChI=1S/C18H16ClN5O2S/c1-11(17(26)21-15-6-4-3-5-7-15)27-18-23-22-16(24(18)12(2)25)13-8-14(19)10-20-9-13/h3-11H,1-2H3,(H,21,26)
InChIKeyNZZPRVOISGKIHN-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.77
Rot. Bonds5

About 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 71005904) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID71005904
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC Name2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(=O)n1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1cncc(Cl)c1
InChIInChI=1S/C18H16ClN5O2S/c1-11(17(26)21-15-6-4-3-5-7-15)27-18-23-22-16(24(18)12(2)25)13-8-14(19)10-20-9-13/h3-11H,1-2H3,(H,21,26)
InChIKeyNZZPRVOISGKIHN-UHFFFAOYSA-N
XLogP3.77
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide with MolForge

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Related Compounds

2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006617
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
(2S)-N-(3,5-dichlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895371
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
N-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764714
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 42974821
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-phenylpropanamide
CID 7878435
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7955116
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 3958616

Frequently Asked Questions

What is the IUPAC name of 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 71005904) is 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CC(=O)n1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1cncc(Cl)c1.
What is the InChIKey of 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is NZZPRVOISGKIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-11(17(26)21-15-6-4-3-5-7-15)27-18-23-22-16(24(18)12(2)25)13-8-14(19)10-20-9-13/h3-11H,1-2H3,(H,21,26).
What are the key properties of 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 401.88 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-acetyl-5-(5-chloro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 71005904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).