1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

C18H23ClN6O2S — CID 55422453

IUPAC1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)N1CCNC1=O
InChIInChI=1S/C18H23ClN6O2S/c1-11(23(3)4)15-21-22-18(25(15)14-7-5-13(19)6-8-14)28-12(2)16(26)24-10-9-20-17(24)27/h5-8,11-12H,9-10H2,1-4H3,(H,20,27)
InChIKeyIQTQMOWRWWQNDF-UHFFFAOYSA-N
MW422.94 g/mol
LogP2.58
Rot. Bonds6

About 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (PubChem CID 55422453) has the molecular formula C18H23ClN6O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
PubChem CID55422453
Molecular FormulaC18H23ClN6O2S
Molecular Weight422.94 g/mol
Exact Mass422.13
IUPAC Name1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)N1CCNC1=O
InChIInChI=1S/C18H23ClN6O2S/c1-11(23(3)4)15-21-22-18(25(15)14-7-5-13(19)6-8-14)28-12(2)16(26)24-10-9-20-17(24)27/h5-8,11-12H,9-10H2,1-4H3,(H,20,27)
InChIKeyIQTQMOWRWWQNDF-UHFFFAOYSA-N
XLogP2.58
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
1-[2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 74594246
(2S)-1-(3-chlorophenyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25357082
1-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55419682
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422524
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 24593790
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 45354333
1-[2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 78819708
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
1-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091997
1-[(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 8861400

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (CID 55422453) is 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The InChIKey is IQTQMOWRWWQNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2S/c1-11(23(3)4)15-21-22-18(25(15)14-7-5-13(19)6-8-14)28-12(2)16(26)24-10-9-20-17(24)27/h5-8,11-12H,9-10H2,1-4H3,(H,20,27).
What are the key properties of 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one has a molecular weight of 422.94 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 55422453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).