(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C13H14N6O2S — CID 8977933

IUPAC(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H14N6O2S/c1-7(22-13-18-14-6-19(13)2)11(20)15-8-3-4-9-10(5-8)17-12(21)16-9/h3-7H,1-2H3,(H,15,20)(H2,16,17,21)/t7-/m0/s1
InChIKeyIJHWIPAHNNELAW-ZETCQYMHSA-N
MW318.36 g/mol
LogP1.10
Rot. Bonds4

About (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 8977933) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID8977933
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H14N6O2S/c1-7(22-13-18-14-6-19(13)2)11(20)15-8-3-4-9-10(5-8)17-12(21)16-9/h3-7H,1-2H3,(H,15,20)(H2,16,17,21)/t7-/m0/s1
InChIKeyIJHWIPAHNNELAW-ZETCQYMHSA-N
XLogP1.10
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 51236618
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2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
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(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 33249136
(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-pyridin-2-ylsulfanylpropanamide
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2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 8977933) is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is C[C@H](Sc1nncn1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is IJHWIPAHNNELAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-7(22-13-18-14-6-19(13)2)11(20)15-8-3-4-9-10(5-8)17-12(21)16-9/h3-7H,1-2H3,(H,15,20)(H2,16,17,21)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 318.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 8977933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).