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

C13H14N4O3S — CID 2515086

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O3S/c1-8(21-13-16-14-6-17(13)2)12(18)15-9-3-4-10-11(5-9)20-7-19-10/h3-6,8H,7H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyLUKJQHCTDFPJNO-MRVPVSSYSA-N
MW306.35 g/mol
LogP1.66
Rot. Bonds4

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

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2515086) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2515086
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O3S/c1-8(21-13-16-14-6-17(13)2)12(18)15-9-3-4-10-11(5-9)20-7-19-10/h3-6,8H,7H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyLUKJQHCTDFPJNO-MRVPVSSYSA-N
XLogP1.66
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426836
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7831627
N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41002996
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8977933
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2515086) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nncn1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is LUKJQHCTDFPJNO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8(21-13-16-14-6-17(13)2)12(18)15-9-3-4-10-11(5-9)20-7-19-10/h3-6,8H,7H2,1-2H3,(H,15,18)/t8-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 306.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2515086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).