2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

C24H22N4OS — CID 42987811

IUPAC2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCc1ccc(-n2c(SC(C)C(=O)c3ccccc3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C24H22N4OS/c1-16-9-10-21(15-17(16)2)28-23(20-11-13-25-14-12-20)26-27-24(28)30-18(3)22(29)19-7-5-4-6-8-19/h4-15,18H,1-3H3
InChIKeyZGAUAPYKCZHYPT-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.31
Rot. Bonds6

About 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (PubChem CID 42987811) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
PubChem CID42987811
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCc1ccc(-n2c(SC(C)C(=O)c3ccccc3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C24H22N4OS/c1-16-9-10-21(15-17(16)2)28-23(20-11-13-25-14-12-20)26-27-24(28)30-18(3)22(29)19-7-5-4-6-8-19/h4-15,18H,1-3H3
InChIKeyZGAUAPYKCZHYPT-UHFFFAOYSA-N
XLogP5.31
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (CID 42987811) is 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is Cc1ccc(-n2c(SC(C)C(=O)c3ccccc3)nnc2-c2ccncc2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The InChIKey is ZGAUAPYKCZHYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-16-9-10-21(15-17(16)2)28-23(20-11-13-25-14-12-20)26-27-24(28)30-18(3)22(29)19-7-5-4-6-8-19/h4-15,18H,1-3H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one has a molecular weight of 414.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 42987811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).