1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

C15H16ClN5O2S — CID 40677752

IUPAC1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESCc1ccc(-n2cnnc2S[C@@H](C)C(=O)N2CCNC2=O)cc1Cl
InChIInChI=1S/C15H16ClN5O2S/c1-9-3-4-11(7-12(9)16)21-8-18-19-15(21)24-10(2)13(22)20-6-5-17-14(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,17,23)/t10-/m0/s1
InChIKeyDXPOKNUQQMKFMM-JTQLQIEISA-N
MW365.85 g/mol
LogP2.26
Rot. Bonds4

About 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (PubChem CID 40677752) has the molecular formula C15H16ClN5O2S and a molecular weight of 365.85 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
PubChem CID40677752
Molecular FormulaC15H16ClN5O2S
Molecular Weight365.85 g/mol
Exact Mass365.07
IUPAC Name1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESCc1ccc(-n2cnnc2S[C@@H](C)C(=O)N2CCNC2=O)cc1Cl
InChIInChI=1S/C15H16ClN5O2S/c1-9-3-4-11(7-12(9)16)21-8-18-19-15(21)24-10(2)13(22)20-6-5-17-14(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,17,23)/t10-/m0/s1
InChIKeyDXPOKNUQQMKFMM-JTQLQIEISA-N
XLogP2.26
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 41023424
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518
1-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091672
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 51236326
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55424011
1-[(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 8861400
1-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 99641908
methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 41038186
1-[2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091670
1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55422453
1-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091997

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (CID 40677752) is 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)N2CCNC2=O)cc1Cl.
What is the InChIKey of 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The InChIKey is DXPOKNUQQMKFMM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClN5O2S/c1-9-3-4-11(7-12(9)16)21-8-18-19-15(21)24-10(2)13(22)20-6-5-17-14(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,17,23)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one has a molecular weight of 365.85 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 40677752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).