(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H17FN4O3S — CID 7770456

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17FN4O3S/c1-11(18(25)21-9-12-6-7-15-16(8-12)27-10-26-15)28-19-22-17(23-24-19)13-4-2-3-5-14(13)20/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,23,24)/t11-/m0/s1
InChIKeyIYAMQMDLOWQZIZ-NSHDSACASA-N
MW400.44 g/mol
LogP3.14
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7770456) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7770456
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17FN4O3S/c1-11(18(25)21-9-12-6-7-15-16(8-12)27-10-26-15)28-19-22-17(23-24-19)13-4-2-3-5-14(13)20/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,23,24)/t11-/m0/s1
InChIKeyIYAMQMDLOWQZIZ-NSHDSACASA-N
XLogP3.14
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
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(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide
CID 42978543
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
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(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7770456) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IYAMQMDLOWQZIZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-11(18(25)21-9-12-6-7-15-16(8-12)27-10-26-15)28-19-22-17(23-24-19)13-4-2-3-5-14(13)20/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,23,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 400.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).