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

C19H18FN5O2S — CID 8954251

IUPAC(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H18FN5O2S/c1-12(17(26)23-18(27)21-11-13-7-3-2-4-8-13)28-19-22-16(24-25-19)14-9-5-6-10-15(14)20/h2-10,12H,11H2,1H3,(H,22,24,25)(H2,21,23,26,27)/t12-/m0/s1
InChIKeyHFXVBLMUKNJECX-LBPRGKRZSA-N
MW399.45 g/mol
LogP3.12
Rot. Bonds6

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

(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8954251) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8954251
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H18FN5O2S/c1-12(17(26)23-18(27)21-11-13-7-3-2-4-8-13)28-19-22-16(24-25-19)14-9-5-6-10-15(14)20/h2-10,12H,11H2,1H3,(H,22,24,25)(H2,21,23,26,27)/t12-/m0/s1
InChIKeyHFXVBLMUKNJECX-LBPRGKRZSA-N
XLogP3.12
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-N-(benzylcarbamoyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740706
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
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N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8954251) is (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HFXVBLMUKNJECX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-12(17(26)23-18(27)21-11-13-7-3-2-4-8-13)28-19-22-16(24-25-19)14-9-5-6-10-15(14)20/h2-10,12H,11H2,1H3,(H,22,24,25)(H2,21,23,26,27)/t12-/m0/s1.
What are the key properties of (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 399.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8954251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).