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

C15H20N4OS — CID 8601443

IUPAC(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Sc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C15H20N4OS/c1-4-16-14(20)11(2)21-15-18-17-13(19(15)3)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyCKVGNPUIZABQMA-NSHDSACASA-N
MW304.42 g/mol
LogP2.02
Rot. Bonds6

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

(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide (PubChem CID 8601443) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
PubChem CID8601443
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Sc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C15H20N4OS/c1-4-16-14(20)11(2)21-15-18-17-13(19(15)3)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyCKVGNPUIZABQMA-NSHDSACASA-N
XLogP2.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7363140
(2R)-N-ethyl-2-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 126426005
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
(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-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 4858615
(2S)-N-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41074819
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7714545
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide (CID 8601443) is (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide is CCNC(=O)[C@H](C)Sc1nnc(Cc2ccccc2)n1C.
What is the InChIKey of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide?
The InChIKey is CKVGNPUIZABQMA-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-16-14(20)11(2)21-15-18-17-13(19(15)3)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide?
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide has a molecular weight of 304.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethylpropanamide is sourced from PubChem (CID 8601443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).