(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide

C21H25N5O2S — CID 7630952

IUPAC(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
SMILESCc1ccc(OCc2nnc(S[C@@H](C)C(=O)NCc3ccccc3)n2N)c(C)c1
InChIInChI=1S/C21H25N5O2S/c1-14-9-10-18(15(2)11-14)28-13-19-24-25-21(26(19)22)29-16(3)20(27)23-12-17-7-5-4-6-8-17/h4-11,16H,12-13,22H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyKXGJWKXZDQRJCS-INIZCTEOSA-N
MW411.53 g/mol
LogP2.98
Rot. Bonds8

About (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide

(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide (PubChem CID 7630952) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
PubChem CID7630952
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
SMILESCc1ccc(OCc2nnc(S[C@@H](C)C(=O)NCc3ccccc3)n2N)c(C)c1
InChIInChI=1S/C21H25N5O2S/c1-14-9-10-18(15(2)11-14)28-13-19-24-25-21(26(19)22)29-16(3)20(27)23-12-17-7-5-4-6-8-17/h4-11,16H,12-13,22H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyKXGJWKXZDQRJCS-INIZCTEOSA-N
XLogP2.98
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8959064
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8959065
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7630969
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346
N'-[(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 40882261
(2S)-N-benzyl-2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1151406
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501526
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8959069
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501337
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7630924
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46621592
(2R)-N-benzyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide (CID 7630952) is (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide is Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)NCc3ccccc3)n2N)c(C)c1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
The InChIKey is KXGJWKXZDQRJCS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-9-10-18(15(2)11-14)28-13-19-24-25-21(26(19)22)29-16(3)20(27)23-12-17-7-5-4-6-8-17/h4-11,16H,12-13,22H2,1-3H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide has a molecular weight of 411.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide is sourced from PubChem (CID 7630952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).