(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide

C15H17ClN8OS — CID 8628966

IUPAC(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
SMILESCc1cc(C)n(-c2nnc(S[C@@H](C)C(=O)Nc3cccnc3Cl)n2N)n1
InChIInChI=1S/C15H17ClN8OS/c1-8-7-9(2)24(22-8)14-20-21-15(23(14)17)26-10(3)13(25)19-11-5-4-6-18-12(11)16/h4-7,10H,17H2,1-3H3,(H,19,25)/t10-/m0/s1
InChIKeyVTRXGOHBCWCHAV-JTQLQIEISA-N
MW392.88 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide

(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (PubChem CID 8628966) has the molecular formula C15H17ClN8OS and a molecular weight of 392.88 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
PubChem CID8628966
Molecular FormulaC15H17ClN8OS
Molecular Weight392.88 g/mol
Exact Mass392.09
IUPAC Name(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
SMILESCc1cc(C)n(-c2nnc(S[C@@H](C)C(=O)Nc3cccnc3Cl)n2N)n1
InChIInChI=1S/C15H17ClN8OS/c1-8-7-9(2)24(22-8)14-20-21-15(23(14)17)26-10(3)13(25)19-11-5-4-6-18-12(11)16/h4-7,10H,17H2,1-3H3,(H,19,25)/t10-/m0/s1
InChIKeyVTRXGOHBCWCHAV-JTQLQIEISA-N
XLogP1.96
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 51237183
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 55426430
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55502688
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55426687
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426440
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426414
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55421037
(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997462
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 42928911
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55420581
N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418104
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55476737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (CID 8628966) is (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is Cc1cc(C)n(-c2nnc(S[C@@H](C)C(=O)Nc3cccnc3Cl)n2N)n1.
What is the InChIKey of (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
The InChIKey is VTRXGOHBCWCHAV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17ClN8OS/c1-8-7-9(2)24(22-8)14-20-21-15(23(14)17)26-10(3)13(25)19-11-5-4-6-18-12(11)16/h4-7,10H,17H2,1-3H3,(H,19,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide has a molecular weight of 392.88 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is sourced from PubChem (CID 8628966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).