(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide

C17H20ClN5O2S — CID 8652722

IUPAC(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESC[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)N(C)CCC#N
InChIInChI=1S/C17H20ClN5O2S/c1-12(16(24)22(2)10-4-9-19)26-17-21-20-15(23(17)3)11-25-14-7-5-13(18)6-8-14/h5-8,12H,4,10-11H2,1-3H3/t12-/m0/s1
InChIKeyBKJBFWIEIITFJJ-LBPRGKRZSA-N
MW393.90 g/mol
LogP2.90
Rot. Bonds8

About (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide

(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 8652722) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID8652722
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESC[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)N(C)CCC#N
InChIInChI=1S/C17H20ClN5O2S/c1-12(16(24)22(2)10-4-9-19)26-17-21-20-15(23(17)3)11-25-14-7-5-13(18)6-8-14/h5-8,12H,4,10-11H2,1-3H3/t12-/m0/s1
InChIKeyBKJBFWIEIITFJJ-LBPRGKRZSA-N
XLogP2.90
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 29377654
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8942639
ethyl (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
CID 1432567
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
(2R)-N-(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889340
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8959069
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339322
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112785219
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 41008986
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 112785188
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2663098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide (CID 8652722) is (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide is C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)N(C)CCC#N.
What is the InChIKey of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is BKJBFWIEIITFJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-12(16(24)22(2)10-4-9-19)26-17-21-20-15(23(17)3)11-25-14-7-5-13(18)6-8-14/h5-8,12H,4,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide?
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 393.90 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 8652722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).