(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one

C19H18FN3OS2 — CID 8962881

IUPAC(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FN3OS2/c1-12(18(24)13-4-6-14(20)7-5-13)26-19-22-21-17(23(19)15-8-9-15)11-16-3-2-10-25-16/h2-7,10,12,15H,8-9,11H2,1H3/t12-/m0/s1
InChIKeyXMNJIMCHEWRSDA-LBPRGKRZSA-N
MW387.51 g/mol
LogP4.77
Rot. Bonds7

About (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one (PubChem CID 8962881) has the molecular formula C19H18FN3OS2 and a molecular weight of 387.51 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one
PubChem CID8962881
Molecular FormulaC19H18FN3OS2
Molecular Weight387.51 g/mol
Exact Mass387.09
IUPAC Name(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FN3OS2/c1-12(18(24)13-4-6-14(20)7-5-13)26-19-22-21-17(23(19)15-8-9-15)11-16-3-2-10-25-16/h2-7,10,12,15H,8-9,11H2,1H3/t12-/m0/s1
InChIKeyXMNJIMCHEWRSDA-LBPRGKRZSA-N
XLogP4.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide
CID 41155920
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46626380
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 8962661
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855913
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 8962648
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78807681
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919053
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one (CID 8962881) is (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one is C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one?
The InChIKey is XMNJIMCHEWRSDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FN3OS2/c1-12(18(24)13-4-6-14(20)7-5-13)26-19-22-21-17(23(19)15-8-9-15)11-16-3-2-10-25-16/h2-7,10,12,15H,8-9,11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one?
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one has a molecular weight of 387.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 8962881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).