(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H18ClFN4O3S — CID 40834438

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18ClFN4O3S/c1-14(23(31)27-15-10-11-20-21(12-15)33-13-32-20)34-24-29-28-22(16-6-2-3-7-17(16)25)30(24)19-9-5-4-8-18(19)26/h2-12,14H,13H2,1H3,(H,27,31)/t14-/m1/s1
InChIKeyZWICMIRUJYPUFK-CQSZACIVSA-N
MW496.95 g/mol
LogP5.57
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40834438) has the molecular formula C24H18ClFN4O3S and a molecular weight of 496.95 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40834438
Molecular FormulaC24H18ClFN4O3S
Molecular Weight496.95 g/mol
Exact Mass496.08
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18ClFN4O3S/c1-14(23(31)27-15-10-11-20-21(12-15)33-13-32-20)34-24-29-28-22(16-6-2-3-7-17(16)25)30(24)19-9-5-4-8-18(19)26/h2-12,14H,13H2,1H3,(H,27,31)/t14-/m1/s1
InChIKeyZWICMIRUJYPUFK-CQSZACIVSA-N
XLogP5.57
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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CID 2515086

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40834438) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZWICMIRUJYPUFK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H18ClFN4O3S/c1-14(23(31)27-15-10-11-20-21(12-15)33-13-32-20)34-24-29-28-22(16-6-2-3-7-17(16)25)30(24)19-9-5-4-8-18(19)26/h2-12,14H,13H2,1H3,(H,27,31)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 496.95 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40834438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).