2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine

C19H22ClN5S2 — CID 5095278

IUPAC2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5S2/c1-5-14(4)27-19-24-23-17(25(19)16-8-6-15(20)7-9-16)11-26-18-21-12(2)10-13(3)22-18/h6-10,14H,5,11H2,1-4H3
InChIKeyQZIVIZAWOXRFOX-UHFFFAOYSA-N
MW420.01 g/mol
LogP5.51
Rot. Bonds7

About 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine

2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 5095278) has the molecular formula C19H22ClN5S2 and a molecular weight of 420.01 g/mol. Its IUPAC name is 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID5095278
Molecular FormulaC19H22ClN5S2
Molecular Weight420.01 g/mol
Exact Mass419.10
IUPAC Name2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5S2/c1-5-14(4)27-19-24-23-17(25(19)16-8-6-15(20)7-9-16)11-26-18-21-12(2)10-13(3)22-18/h6-10,14H,5,11H2,1-4H3
InChIKeyQZIVIZAWOXRFOX-UHFFFAOYSA-N
XLogP5.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.01
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine with MolForge

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Related Compounds

2-[[5-[(2R)-butan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 2145246
2-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 4086086
methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5095282
methyl (2S)-2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145277
2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 2145265
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1156569
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2145203
methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145237
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1157550
4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
CID 2959733
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1170120
N-(4-chloro-2-methylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2012491

Frequently Asked Questions

What is the IUPAC name of 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine (CID 5095278) is 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine is CCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is QZIVIZAWOXRFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S2/c1-5-14(4)27-19-24-23-17(25(19)16-8-6-15(20)7-9-16)11-26-18-21-12(2)10-13(3)22-18/h6-10,14H,5,11H2,1-4H3.
What are the key properties of 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 420.01 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 5095278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).