4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine

C24H23N5S2 — CID 2959733

IUPAC4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
SMILESCc1cc(C)nc(SCc2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C24H23N5S2/c1-18-16-19(2)26-23(25-18)31-17-22-27-28-24(29(22)21-13-7-4-8-14-21)30-15-9-12-20-10-5-3-6-11-20/h3-14,16H,15,17H2,1-2H3
InChIKeyCFMDVCOHGDKBDQ-UHFFFAOYSA-N
MW445.62 g/mol
LogP5.77
Rot. Bonds8

About 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine

4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine (PubChem CID 2959733) has the molecular formula C24H23N5S2 and a molecular weight of 445.62 g/mol. Its IUPAC name is 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
PubChem CID2959733
Molecular FormulaC24H23N5S2
Molecular Weight445.62 g/mol
Exact Mass445.14
IUPAC Name4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
SMILESCc1cc(C)nc(SCc2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C24H23N5S2/c1-18-16-19(2)26-23(25-18)31-17-22-27-28-24(29(22)21-13-7-4-8-14-21)30-15-9-12-20-10-5-3-6-11-20/h3-14,16H,15,17H2,1-2H3
InChIKeyCFMDVCOHGDKBDQ-UHFFFAOYSA-N
XLogP5.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine with MolForge

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Related Compounds

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 2963319
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1170120
6-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3349685
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2145203
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 53457619
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1170125
2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 2145265
2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145089
3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 3341151
4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 5156896
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904506

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
The IUPAC name of 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine (CID 2959733) is 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine is Cc1cc(C)nc(SCc2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)n1.
What is the InChIKey of 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
The InChIKey is CFMDVCOHGDKBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S2/c1-18-16-19(2)26-23(25-18)31-17-22-27-28-24(29(22)21-13-7-4-8-14-21)30-15-9-12-20-10-5-3-6-11-20/h3-14,16H,15,17H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine has a molecular weight of 445.62 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 2959733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).