(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C23H25FN4OS — CID 8522942

IUPAC(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H25FN4OS/c1-16(22(29)27(2)14-18-9-6-10-20(24)13-18)30-23-26-25-21(19-11-12-19)28(23)15-17-7-4-3-5-8-17/h3-10,13,16,19H,11-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyUTLXCYMJSVMNAV-MRXNPFEDSA-N
MW424.55 g/mol
LogP4.48
Rot. Bonds8

About (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8522942) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8522942
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H25FN4OS/c1-16(22(29)27(2)14-18-9-6-10-20(24)13-18)30-23-26-25-21(19-11-12-19)28(23)15-17-7-4-3-5-8-17/h3-10,13,16,19H,11-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyUTLXCYMJSVMNAV-MRXNPFEDSA-N
XLogP4.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 17400374
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8522099
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43028353
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 7769800
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8521331
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 17405774
N'-[(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8950295
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8521264
N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46674867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8522942) is (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is UTLXCYMJSVMNAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-16(22(29)27(2)14-18-9-6-10-20(24)13-18)30-23-26-25-21(19-11-12-19)28(23)15-17-7-4-3-5-8-17/h3-10,13,16,19H,11-12,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 424.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8522942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).