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

C16H16ClN5O2S — CID 5108642

IUPAC2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(-c2nnc(SCc3ccc(Cl)cc3)n2C)n1
InChIInChI=1S/C16H16ClN5O2S/c1-22-15(14-18-12(23-2)8-13(19-14)24-3)20-21-16(22)25-9-10-4-6-11(17)7-5-10/h4-8H,9H2,1-3H3
InChIKeyYKQBUSXZUWYNHI-UHFFFAOYSA-N
MW377.86 g/mol
LogP3.23
Rot. Bonds6

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

2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine (PubChem CID 5108642) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine
PubChem CID5108642
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Name2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(-c2nnc(SCc3ccc(Cl)cc3)n2C)n1
InChIInChI=1S/C16H16ClN5O2S/c1-22-15(14-18-12(23-2)8-13(19-14)24-3)20-21-16(22)25-9-10-4-6-11(17)7-5-10/h4-8H,9H2,1-3H3
InChIKeyYKQBUSXZUWYNHI-UHFFFAOYSA-N
XLogP3.23
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine (CID 5108642) is 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(-c2nnc(SCc3ccc(Cl)cc3)n2C)n1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine?
The InChIKey is YKQBUSXZUWYNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-22-15(14-18-12(23-2)8-13(19-14)24-3)20-21-16(22)25-9-10-4-6-11(17)7-5-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine?
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine has a molecular weight of 377.86 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 5108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).