(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C18H19Cl2N5OS2 — CID 41019949

IUPAC(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)Cn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N5OS2/c1-10(2)9-25-15(13-5-4-12(19)8-14(13)20)23-24-18(25)28-11(3)16(26)22-17-21-6-7-27-17/h4-8,10-11H,9H2,1-3H3,(H,21,22,26)/t11-/m1/s1
InChIKeyLIRPQFQJZIXSMX-LLVKDONJSA-N
MW456.42 g/mol
LogP5.48
Rot. Bonds7

About (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 41019949) has the molecular formula C18H19Cl2N5OS2 and a molecular weight of 456.42 g/mol. Its IUPAC name is (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID41019949
Molecular FormulaC18H19Cl2N5OS2
Molecular Weight456.42 g/mol
Exact Mass455.04
IUPAC Name(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)Cn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N5OS2/c1-10(2)9-25-15(13-5-4-12(19)8-14(13)20)23-24-18(25)28-11(3)16(26)22-17-21-6-7-27-17/h4-8,10-11H,9H2,1-3H3,(H,21,22,26)/t11-/m1/s1
InChIKeyLIRPQFQJZIXSMX-LLVKDONJSA-N
XLogP5.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1313906
(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 41101706
(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41178428
(2S)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 95730974
N-carbamoyl-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7363263
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7394235
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339322
(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 28523471
(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339444
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55419114
(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1328923

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 41019949) is (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CC(C)Cn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is LIRPQFQJZIXSMX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19Cl2N5OS2/c1-10(2)9-25-15(13-5-4-12(19)8-14(13)20)23-24-18(25)28-11(3)16(26)22-17-21-6-7-27-17/h4-8,10-11H,9H2,1-3H3,(H,21,22,26)/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 456.42 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41019949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).