(2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide

C15H17FN4O2S — CID 95907882

IUPAC(2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide
SMILESC[C@](O)(C(=O)NCc1n[nH]c(=S)n1C1CC1)c1cccc(F)c1
InChIInChI=1S/C15H17FN4O2S/c1-15(22,9-3-2-4-10(16)7-9)13(21)17-8-12-18-19-14(23)20(12)11-5-6-11/h2-4,7,11,22H,5-6,8H2,1H3,(H,17,21)(H,19,23)/t15-/m1/s1
InChIKeyJXMVLKLWFRKHDI-OAHLLOKOSA-N
MW336.39 g/mol
LogP1.94
Rot. Bonds5

About (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide

(2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide (PubChem CID 95907882) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide
PubChem CID95907882
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name(2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide
SMILESC[C@](O)(C(=O)NCc1n[nH]c(=S)n1C1CC1)c1cccc(F)c1
InChIInChI=1S/C15H17FN4O2S/c1-15(22,9-3-2-4-10(16)7-9)13(21)17-8-12-18-19-14(23)20(12)11-5-6-11/h2-4,7,11,22H,5-6,8H2,1H3,(H,17,21)(H,19,23)/t15-/m1/s1
InChIKeyJXMVLKLWFRKHDI-OAHLLOKOSA-N
XLogP1.94
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide?
The IUPAC name of (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide (CID 95907882) is (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide?
The canonical SMILES for (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide is C[C@](O)(C(=O)NCc1n[nH]c(=S)n1C1CC1)c1cccc(F)c1.
What is the InChIKey of (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide?
The InChIKey is JXMVLKLWFRKHDI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-15(22,9-3-2-4-10(16)7-9)13(21)17-8-12-18-19-14(23)20(12)11-5-6-11/h2-4,7,11,22H,5-6,8H2,1H3,(H,17,21)(H,19,23)/t15-/m1/s1.
What are the key properties of (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide?
(2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide has a molecular weight of 336.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide is sourced from PubChem (CID 95907882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).