6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C14H22N4S — CID 52686993

IUPAC6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SC(C)C)nn2c1C
InChIInChI=1S/C14H22N4S/c1-6-7-8-12-10(4)15-13-16-14(19-9(2)3)17-18(13)11(12)5/h9H,6-8H2,1-5H3
InChIKeyANFYHNDFWJHYPS-UHFFFAOYSA-N
MW278.43 g/mol
LogP3.58
Rot. Bonds5

About 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 52686993) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID52686993
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SC(C)C)nn2c1C
InChIInChI=1S/C14H22N4S/c1-6-7-8-12-10(4)15-13-16-14(19-9(2)3)17-18(13)11(12)5/h9H,6-8H2,1-5H3
InChIKeyANFYHNDFWJHYPS-UHFFFAOYSA-N
XLogP3.58
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Benzylsulfanyl)-5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 625007
8-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine
CID 1234197
5,7-Dimethyl-2-[(2-methyl-2-propen-1-yl)thio][1,2,4]triazolo[1,5-a]pyrimidine
CID 2146826
5,7-Dimethyl-2-((2-methylpropyl)thio)(1,2,4)triazolo(1,5-a)pyrimidine
CID 706535
2-Ethyl-3,5,6,7-tetramethyl-pyrazolo[1,5-a]pyrimidine
CID 703981
6-Ethyl-2,5,7-trimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium
CID 2320566
6-(2,2-Dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 129255443
5,7-Dimethyl-6-(2-methylpropyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146424564
5,7-Dimethyl-6-(2-methylpentan-3-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146521970
[(5,6,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid
CID 672041
2-Isobutylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 755823
2-[(5,6,7-Trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 3606535

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 52686993) is 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1c(C)nc2nc(SC(C)C)nn2c1C.
What is the InChIKey of 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ANFYHNDFWJHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-6-7-8-12-10(4)15-13-16-14(19-9(2)3)17-18(13)11(12)5/h9H,6-8H2,1-5H3.
What are the key properties of 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 278.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 52686993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).