(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide

C14H17ClN4OS — CID 8600805

IUPAC(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N(C)C
InChIInChI=1S/C14H17ClN4OS/c1-9(13(20)18(2)3)21-14-17-16-12(19(14)4)10-7-5-6-8-11(10)15/h5-9H,1-4H3/t9-/m0/s1
InChIKeyUBDSHBSBJFFVPX-VIFPVBQESA-N
MW324.84 g/mol
LogP2.70
Rot. Bonds4

About (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide

(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide (PubChem CID 8600805) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
PubChem CID8600805
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N(C)C
InChIInChI=1S/C14H17ClN4OS/c1-9(13(20)18(2)3)21-14-17-16-12(19(14)4)10-7-5-6-8-11(10)15/h5-9H,1-4H3/t9-/m0/s1
InChIKeyUBDSHBSBJFFVPX-VIFPVBQESA-N
XLogP2.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 41089151
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 41224676
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674900
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7690284
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7690519
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 85014048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide (CID 8600805) is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide is C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide?
The InChIKey is UBDSHBSBJFFVPX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-9(13(20)18(2)3)21-14-17-16-12(19(14)4)10-7-5-6-8-11(10)15/h5-9H,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide?
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide has a molecular weight of 324.84 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 8600805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).