7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C11H13F3N4S — CID 56790901

IUPAC7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(CC)Sc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C11H13F3N4S/c1-3-7(4-2)19-9-5-8(11(12,13)14)17-10-15-6-16-18(9)10/h5-7H,3-4H2,1-2H3
InChIKeyOHCHVMKRVQZJNL-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.42
Rot. Bonds4

About 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 56790901) has the molecular formula C11H13F3N4S and a molecular weight of 290.31 g/mol. Its IUPAC name is 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID56790901
Molecular FormulaC11H13F3N4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC Name7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(CC)Sc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C11H13F3N4S/c1-3-7(4-2)19-9-5-8(11(12,13)14)17-10-15-6-16-18(9)10/h5-7H,3-4H2,1-2H3
InChIKeyOHCHVMKRVQZJNL-UHFFFAOYSA-N
XLogP3.42
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(Ethylthio)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 606613
7-(Hexylthio)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 5307329
Cambridge id 5373447
CID 2238103
N,N-dimethyl-2-[5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
CID 171348080
Isobutyl 5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl sulfide
CID 743368
1,2,4-Triazolo[1,5-a]pyrimidine, 7-(2-fluoroethylthio)-5-methyl-
CID 605736
5-Methyl-7-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 19826865
2,4-Dimethyl-6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 45869381
4-Methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 21030357
5-Methyl-4-methylthio-2-[3-(trifluoromethyl)-1h-pyrazol-1-yl]pyrimidine
CID 21267750
4-Methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 70985899
2-[3-(Trifluoromethyl)-1H-pyrazole-1-yl]-4-[(pyrimidine-2-yl)thio]-6-methylpyrimidine
CID 70986050

Frequently Asked Questions

What is the IUPAC name of 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 56790901) is 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCC(CC)Sc1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OHCHVMKRVQZJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4S/c1-3-7(4-2)19-9-5-8(11(12,13)14)17-10-15-6-16-18(9)10/h5-7H,3-4H2,1-2H3.
What are the key properties of 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 290.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentan-3-ylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 56790901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).