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

C21H21FN4OS — CID 7284027

IUPAC(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C21H21FN4OS/c1-14(20(27)23-16-11-12-16)28-21-25-24-19(17-9-5-6-10-18(17)22)26(21)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyGZVAWKHOGUANCP-AWEZNQCLSA-N
MW396.49 g/mol
LogP3.89
Rot. Bonds7

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

(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (PubChem CID 7284027) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
PubChem CID7284027
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C21H21FN4OS/c1-14(20(27)23-16-11-12-16)28-21-25-24-19(17-9-5-6-10-18(17)22)26(21)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyGZVAWKHOGUANCP-AWEZNQCLSA-N
XLogP3.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide with MolForge

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Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylpropanamide
CID 18080306
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2R)-N-cyclopentyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7636800
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979201
(2R)-N-carbamoyl-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2510094
N-cyclopentyl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78628306
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2680251
(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7147926
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55418166
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (CID 7284027) is (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)NC1CC1.
What is the InChIKey of (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The InChIKey is GZVAWKHOGUANCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14(20(27)23-16-11-12-16)28-21-25-24-19(17-9-5-6-10-18(17)22)26(21)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide has a molecular weight of 396.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 7284027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).