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

C14H15N5S2 — CID 133408236

IUPAC6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
SMILESCc1cc2c(Sc3nnc4n3CCCCC4)ncnc2s1
InChIInChI=1S/C14H15N5S2/c1-9-7-10-12(20-9)15-8-16-13(10)21-14-18-17-11-5-3-2-4-6-19(11)14/h7-8H,2-6H2,1H3
InChIKeyKRGZEEFWXVOGBR-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.47
Rot. Bonds2

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

6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine (PubChem CID 133408236) has the molecular formula C14H15N5S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
PubChem CID133408236
Molecular FormulaC14H15N5S2
Molecular Weight317.44 g/mol
Exact Mass317.08
IUPAC Name6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
SMILESCc1cc2c(Sc3nnc4n3CCCCC4)ncnc2s1
InChIInChI=1S/C14H15N5S2/c1-9-7-10-12(20-9)15-8-16-13(10)21-14-18-17-11-5-3-2-4-6-19(11)14/h7-8H,2-6H2,1H3
InChIKeyKRGZEEFWXVOGBR-UHFFFAOYSA-N
XLogP3.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine
CID 80882245
3-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 99624954
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-6-methylthieno[2,3-d]pyrimidine
CID 133408670
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
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114870842
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
(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate
CID 133407460
6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 2229510
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79076626
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 17457054
4-(1-benzyltetrazol-5-yl)sulfanyl-6-methylthieno[2,3-d]pyrimidine
CID 133408075

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 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) is 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine is Cc1cc2c(Sc3nnc4n3CCCCC4)ncnc2s1.
What is the InChIKey of 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
The InChIKey is KRGZEEFWXVOGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S2/c1-9-7-10-12(20-9)15-8-16-13(10)21-14-18-17-11-5-3-2-4-6-19(11)14/h7-8H,2-6H2,1H3.
What are the key properties of 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine has a molecular weight of 317.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133408236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).