1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

C24H22N4O2S — CID 4023922

IUPAC1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccnc2)n1-c1ccccc1C
InChIInChI=1S/C24H22N4O2S/c1-16-7-4-5-9-21(16)28-23(19-8-6-12-25-14-19)26-27-24(28)31-15-20-13-18(17(2)29)10-11-22(20)30-3/h4-14H,15H2,1-3H3
InChIKeyLOAHRUVLLKFUFK-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.14
Rot. Bonds7

About 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 4023922) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID4023922
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccnc2)n1-c1ccccc1C
InChIInChI=1S/C24H22N4O2S/c1-16-7-4-5-9-21(16)28-23(19-8-6-12-25-14-19)26-27-24(28)31-15-20-13-18(17(2)29)10-11-22(20)30-3/h4-14H,15H2,1-3H3
InChIKeyLOAHRUVLLKFUFK-UHFFFAOYSA-N
XLogP5.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone with MolForge

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Related Compounds

3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534113
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
1-(3,4-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526505
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285368
1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2537534
1-(3-bromo-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536247
N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83285372
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16534052
7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31158184

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (CID 4023922) is 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(-c2cccnc2)n1-c1ccccc1C.
What is the InChIKey of 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is LOAHRUVLLKFUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16-7-4-5-9-21(16)28-23(19-8-6-12-25-14-19)26-27-24(28)31-15-20-13-18(17(2)29)10-11-22(20)30-3/h4-14H,15H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 430.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 4023922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).