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

C14H17N5O2S — CID 7363140

IUPAC(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)NC(N)=O
InChIInChI=1S/C14H17N5O2S/c1-9(12(20)16-13(15)21)22-14-18-17-11(19(14)2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H3,15,16,20,21)/t9-/m0/s1
InChIKeyVBYSKLXDFDZAFM-VIFPVBQESA-N
MW319.39 g/mol
LogP1.08
Rot. Bonds5

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

(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (PubChem CID 7363140) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
PubChem CID7363140
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)NC(N)=O
InChIInChI=1S/C14H17N5O2S/c1-9(12(20)16-13(15)21)22-14-18-17-11(19(14)2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H3,15,16,20,21)/t9-/m0/s1
InChIKeyVBYSKLXDFDZAFM-VIFPVBQESA-N
XLogP1.08
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 8601443
N-carbamoyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16511422
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
N-carbamoyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4875315
(1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577244
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7714545
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (CID 7363140) is (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is C[C@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The InChIKey is VBYSKLXDFDZAFM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-9(12(20)16-13(15)21)22-14-18-17-11(19(14)2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H3,15,16,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide has a molecular weight of 319.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 7363140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).