4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine

C18H22Cl2N4O2S — CID 42152697

IUPAC4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
SMILESClc1ccc(CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C18H22Cl2N4O2S/c19-14-4-3-13(16(20)10-14)12-27-18-22-21-17(23-5-8-25-9-6-23)24(18)11-15-2-1-7-26-15/h3-4,10,15H,1-2,5-9,11-12H2/t15-/m0/s1
InChIKeyQNVZIBZJHKXIHE-HNNXBMFYSA-N
MW429.37 g/mol
LogP3.89
Rot. Bonds6

About 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine

4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 42152697) has the molecular formula C18H22Cl2N4O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID42152697
Molecular FormulaC18H22Cl2N4O2S
Molecular Weight429.37 g/mol
Exact Mass428.08
IUPAC Name4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
SMILESClc1ccc(CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C18H22Cl2N4O2S/c19-14-4-3-13(16(20)10-14)12-27-18-22-21-17(23-5-8-25-9-6-23)24(18)11-15-2-1-7-26-15/h3-4,10,15H,1-2,5-9,11-12H2/t15-/m0/s1
InChIKeyQNVZIBZJHKXIHE-HNNXBMFYSA-N
XLogP3.89
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 42934871
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 75867063
6-chloro-7-methyl-4-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24601714
5-(4-chlorophenyl)-3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 42948980
3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24613525
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24601745
4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 27780497
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 166199276
7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55496964
N-(2-fluoro-4-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16585632
5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7857050

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine (CID 42152697) is 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine is Clc1ccc(CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(Cl)c1.
What is the InChIKey of 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is QNVZIBZJHKXIHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2S/c19-14-4-3-13(16(20)10-14)12-27-18-22-21-17(23-5-8-25-9-6-23)24(18)11-15-2-1-7-26-15/h3-4,10,15H,1-2,5-9,11-12H2/t15-/m0/s1.
What are the key properties of 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine?
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 429.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 42152697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).