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

C12H15ClN6S — CID 80882452

IUPAC5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C12H15ClN6S/c1-14-11-15-7-8(13)10(16-11)20-12-18-17-9-5-3-2-4-6-19(9)12/h7H,2-6H2,1H3,(H,14,15,16)
InChIKeyHEAJNULYLHQVIP-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.64
Rot. Bonds3

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

5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine (PubChem CID 80882452) has the molecular formula C12H15ClN6S and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
PubChem CID80882452
Molecular FormulaC12H15ClN6S
Molecular Weight310.81 g/mol
Exact Mass310.08
IUPAC Name5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C12H15ClN6S/c1-14-11-15-7-8(13)10(16-11)20-12-18-17-9-5-3-2-4-6-19(9)12/h7H,2-6H2,1H3,(H,14,15,16)
InChIKeyHEAJNULYLHQVIP-UHFFFAOYSA-N
XLogP2.64
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 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) is 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine is CNc1ncc(Cl)c(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is HEAJNULYLHQVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6S/c1-14-11-15-7-8(13)10(16-11)20-12-18-17-9-5-3-2-4-6-19(9)12/h7H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine?
5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 310.81 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 80882452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).