(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H16N4OS — CID 2530376

IUPAC(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@H](C)C(N)=O)n1Cc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-9(12(14)18)19-13-16-15-10(2)17(13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H2,14,18)/t9-/m1/s1
InChIKeyBPRNKEDYCVYRQL-SECBINFHSA-N
MW276.37 g/mol
LogP1.60
Rot. Bonds5

About (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2530376) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2530376
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@H](C)C(N)=O)n1Cc1ccccc1
InChIInChI=1S/C13H16N4OS/c1-9(12(14)18)19-13-16-15-10(2)17(13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H2,14,18)/t9-/m1/s1
InChIKeyBPRNKEDYCVYRQL-SECBINFHSA-N
XLogP1.60
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 56807150
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2439999
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 2129147
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141128
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7442616
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51210197

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2530376) is (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nnc(S[C@H](C)C(N)=O)n1Cc1ccccc1.
What is the InChIKey of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is BPRNKEDYCVYRQL-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9(12(14)18)19-13-16-15-10(2)17(13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H2,14,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 276.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2530376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).