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

C19H22ClN5S2 — CID 2145265

IUPAC2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCCCSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5S2/c1-4-5-10-26-19-24-23-17(25(19)16-8-6-15(20)7-9-16)12-27-18-21-13(2)11-14(3)22-18/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyUQYBWKCYZLPGEQ-UHFFFAOYSA-N
MW420.01 g/mol
LogP5.51
Rot. Bonds8

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

2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 2145265) has the molecular formula C19H22ClN5S2 and a molecular weight of 420.01 g/mol. Its IUPAC name is 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID2145265
Molecular FormulaC19H22ClN5S2
Molecular Weight420.01 g/mol
Exact Mass419.10
IUPAC Name2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCCCSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5S2/c1-4-5-10-26-19-24-23-17(25(19)16-8-6-15(20)7-9-16)12-27-18-21-13(2)11-14(3)22-18/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyUQYBWKCYZLPGEQ-UHFFFAOYSA-N
XLogP5.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 5095278
methyl (2S)-2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145277
methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5095282
4,6-dimethyl-2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145181
2-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 4086086
2-[[5-[(2R)-butan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 2145246
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
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
CID 17137295
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
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1156557

Frequently Asked Questions

What is the IUPAC name of 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine (CID 2145265) is 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine is CCCCSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is UQYBWKCYZLPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S2/c1-4-5-10-26-19-24-23-17(25(19)16-8-6-15(20)7-9-16)12-27-18-21-13(2)11-14(3)22-18/h6-9,11H,4-5,10,12H2,1-3H3.
What are the key properties of 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine?
2-[[5-butylsulfanyl-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, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 2145265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).