5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine

C14H17F2N5O — CID 133424320

IUPAC5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine
SMILESFC(F)Oc1ccc(NCc2nnc3n2CCCCC3)nc1
InChIInChI=1S/C14H17F2N5O/c15-14(16)22-10-5-6-11(17-8-10)18-9-13-20-19-12-4-2-1-3-7-21(12)13/h5-6,8,14H,1-4,7,9H2,(H,17,18)
InChIKeyMEABBNHHWLVYGR-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.61
Rot. Bonds5

About 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine

5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine (PubChem CID 133424320) has the molecular formula C14H17F2N5O and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine
PubChem CID133424320
Molecular FormulaC14H17F2N5O
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC Name5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine
SMILESFC(F)Oc1ccc(NCc2nnc3n2CCCCC3)nc1
InChIInChI=1S/C14H17F2N5O/c15-14(16)22-10-5-6-11(17-8-10)18-9-13-20-19-12-4-2-1-3-7-21(12)13/h5-6,8,14H,1-4,7,9H2,(H,17,18)
InChIKeyMEABBNHHWLVYGR-UHFFFAOYSA-N
XLogP2.61
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine with MolForge

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Related Compounds

2-(difluoromethoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077157
3-(difluoromethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133382997
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111288633
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 167842991
3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 47019780
1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
3,5-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523872
5,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridazin-3-amine
CID 133488550
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111288278
6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
CID 127616540
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111865245

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine (CID 133424320) is 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine is FC(F)Oc1ccc(NCc2nnc3n2CCCCC3)nc1.
What is the InChIKey of 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine?
The InChIKey is MEABBNHHWLVYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O/c15-14(16)22-10-5-6-11(17-8-10)18-9-13-20-19-12-4-2-1-3-7-21(12)13/h5-6,8,14H,1-4,7,9H2,(H,17,18).
What are the key properties of 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine?
5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine has a molecular weight of 309.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 133424320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).