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

C16H19N5O2S — CID 7442738

IUPAC(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C16H19N5O2S/c1-10(14(22)18-15(17)23)24-16-20-19-13(12-7-8-12)21(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H3,17,18,22,23)/t10-/m0/s1
InChIKeyUWRQEDFLDTWNLW-JTQLQIEISA-N
MW345.43 g/mol
LogP1.88
Rot. Bonds6

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

(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (PubChem CID 7442738) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
PubChem CID7442738
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C16H19N5O2S/c1-10(14(22)18-15(17)23)24-16-20-19-13(12-7-8-12)21(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H3,17,18,22,23)/t10-/m0/s1
InChIKeyUWRQEDFLDTWNLW-JTQLQIEISA-N
XLogP1.88
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N'-[(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8950295
N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43026115
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41291435
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7988969
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7989050
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 45354946
(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2518100
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7989170
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (CID 7442738) is (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The InChIKey is UWRQEDFLDTWNLW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-10(14(22)18-15(17)23)24-16-20-19-13(12-7-8-12)21(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H3,17,18,22,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide has a molecular weight of 345.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 7442738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).