2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

C20H19Cl2N5O2S — CID 42968973

IUPAC2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCOCC1
InChIInChI=1S/C20H19Cl2N5O2S/c1-13(19(28)26-7-9-29-10-8-26)30-20-25-24-18(14-3-2-6-23-12-14)27(20)15-4-5-16(21)17(22)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeyUXMYIWNYSMTNTM-UHFFFAOYSA-N
MW464.38 g/mol
LogP3.98
Rot. Bonds5

About 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 42968973) has the molecular formula C20H19Cl2N5O2S and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID42968973
Molecular FormulaC20H19Cl2N5O2S
Molecular Weight464.38 g/mol
Exact Mass463.06
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCOCC1
InChIInChI=1S/C20H19Cl2N5O2S/c1-13(19(28)26-7-9-29-10-8-26)30-20-25-24-18(14-3-2-6-23-12-14)27(20)15-4-5-16(21)17(22)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeyUXMYIWNYSMTNTM-UHFFFAOYSA-N
XLogP3.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16538417
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618223
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16538390
propan-2-yl 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 41377421
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31097699
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963686
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16506691
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41138554
5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one
CID 42742605
N,N-bis(2-cyanoethyl)-2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30397808
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 42968973) is 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is CC(Sc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is UXMYIWNYSMTNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2S/c1-13(19(28)26-7-9-29-10-8-26)30-20-25-24-18(14-3-2-6-23-12-14)27(20)15-4-5-16(21)17(22)11-15/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 464.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 42968973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).