2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine

C14H24N4S — CID 100641638

IUPAC2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine
SMILESCC1(C)CN(Cc2nnc3n2CCCCC3)CCS1
InChIInChI=1S/C14H24N4S/c1-14(2)11-17(8-9-19-14)10-13-16-15-12-6-4-3-5-7-18(12)13/h3-11H2,1-2H3
InChIKeySMRXOSLLXLWXGO-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.33
Rot. Bonds2

About 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine

2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine (PubChem CID 100641638) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine.

Molecular Properties

Compound Name2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine
PubChem CID100641638
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine
SMILESCC1(C)CN(Cc2nnc3n2CCCCC3)CCS1
InChIInChI=1S/C14H24N4S/c1-14(2)11-17(8-9-19-14)10-13-16-15-12-6-4-3-5-7-18(12)13/h3-11H2,1-2H3
InChIKeySMRXOSLLXLWXGO-UHFFFAOYSA-N
XLogP2.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine?
The IUPAC name of 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine (CID 100641638) is 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine.
What is the SMILES notation for 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine?
The canonical SMILES for 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine is CC1(C)CN(Cc2nnc3n2CCCCC3)CCS1.
What is the InChIKey of 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine?
The InChIKey is SMRXOSLLXLWXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-14(2)11-17(8-9-19-14)10-13-16-15-12-6-4-3-5-7-18(12)13/h3-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine?
2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine has a molecular weight of 280.44 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine is sourced from PubChem (CID 100641638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).