5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine

C12H16N6S — CID 80882245

IUPAC5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine
SMILESCc1c(N)ncnc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C12H16N6S/c1-8-10(13)14-7-15-11(8)19-12-17-16-9-5-3-2-4-6-18(9)12/h7H,2-6H2,1H3,(H2,13,14,15)
InChIKeyRUZBEXJWNXQGOM-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.84
Rot. Bonds2

About 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine

5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine (PubChem CID 80882245) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine
PubChem CID80882245
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine
SMILESCc1c(N)ncnc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C12H16N6S/c1-8-10(13)14-7-15-11(8)19-12-17-16-9-5-3-2-4-6-18(9)12/h7H,2-6H2,1H3,(H2,13,14,15)
InChIKeyRUZBEXJWNXQGOM-UHFFFAOYSA-N
XLogP1.84
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 99624954
6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
CID 133408236
2-[5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]ethanamine
CID 80640191
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-methylpyrimidin-4-amine
CID 80893018
3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 80970501
5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 80882452
5-amino-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-3-carbonitrile
CID 60924805
5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791011
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114870842
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79076626
4-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 47151384
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 17457054

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine (CID 80882245) is 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine is Cc1c(N)ncnc1Sc1nnc2n1CCCCC2.
What is the InChIKey of 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine?
The InChIKey is RUZBEXJWNXQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-8-10(13)14-7-15-11(8)19-12-17-16-9-5-3-2-4-6-18(9)12/h7H,2-6H2,1H3,(H2,13,14,15).
What are the key properties of 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine?
5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine has a molecular weight of 276.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 80882245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).