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

C19H21N5OS — CID 7863346

IUPAC(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccccc3)n2N)cc1
InChIInChI=1S/C19H21N5OS/c1-13-8-10-16(11-9-13)17-22-23-19(24(17)20)26-14(2)18(25)21-12-15-6-4-3-5-7-15/h3-11,14H,12,20H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyZCDUFGUGRMUSIS-AWEZNQCLSA-N
MW367.48 g/mol
LogP2.76
Rot. Bonds6

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

(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide (PubChem CID 7863346) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
PubChem CID7863346
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccccc3)n2N)cc1
InChIInChI=1S/C19H21N5OS/c1-13-8-10-16(11-9-13)17-22-23-19(24(17)20)26-14(2)18(25)21-12-15-6-4-3-5-7-15/h3-11,14H,12,20H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyZCDUFGUGRMUSIS-AWEZNQCLSA-N
XLogP2.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51234880
(2S)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7989517
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 4821353
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7863363
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 9408348
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 78763193
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 24520234
(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7630952
(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide (CID 7863346) is (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide is Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccccc3)n2N)cc1.
What is the InChIKey of (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
The InChIKey is ZCDUFGUGRMUSIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13-8-10-16(11-9-13)17-22-23-19(24(17)20)26-14(2)18(25)21-12-15-6-4-3-5-7-15/h3-11,14H,12,20H2,1-2H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide?
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide has a molecular weight of 367.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide is sourced from PubChem (CID 7863346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).