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

C14H17N5OS — CID 9141822

IUPAC(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1ccccc1
InChIInChI=1S/C14H17N5OS/c1-9(13(20)16-11-5-3-2-4-6-11)21-14-18-17-12(19(14)15)10-7-8-10/h2-6,9-10H,7-8,15H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyKZYGPAWVEFJDFY-VIFPVBQESA-N
MW303.39 g/mol
LogP1.99
Rot. Bonds5

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

(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 9141822) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
PubChem CID9141822
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1ccccc1
InChIInChI=1S/C14H17N5OS/c1-9(13(20)16-11-5-3-2-4-6-11)21-14-18-17-12(19(14)15)10-7-8-10/h2-6,9-10H,7-8,15H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyKZYGPAWVEFJDFY-VIFPVBQESA-N
XLogP1.99
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9141857
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 9141936
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743275
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 9141866
(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746337
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746336
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 7743319
(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532
(2S)-N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7421684
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)propanamide
CID 7743290
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9141772
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46619117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (CID 9141822) is (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is C[C@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is KZYGPAWVEFJDFY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9(13(20)16-11-5-3-2-4-6-11)21-14-18-17-12(19(14)15)10-7-8-10/h2-6,9-10H,7-8,15H2,1H3,(H,16,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 303.39 g/mol, XLogP of 1.99, 5 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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 9141822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).