N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine

C14H13ClN6O — CID 133435737

IUPACN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
SMILESClc1ccc2c(c1)OCCCC2Nc1ccc2nnnn2n1
InChIInChI=1S/C14H13ClN6O/c15-9-3-4-10-11(2-1-7-22-12(10)8-9)16-13-5-6-14-17-19-20-21(14)18-13/h3-6,8,11H,1-2,7H2,(H,16,18)
InChIKeyPENCGOKCAKUPCI-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.50
Rot. Bonds2

About N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine (PubChem CID 133435737) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
PubChem CID133435737
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
SMILESClc1ccc2c(c1)OCCCC2Nc1ccc2nnnn2n1
InChIInChI=1S/C14H13ClN6O/c15-9-3-4-10-11(2-1-7-22-12(10)8-9)16-13-5-6-14-17-19-20-21(14)18-13/h3-6,8,11H,1-2,7H2,(H,16,18)
InChIKeyPENCGOKCAKUPCI-UHFFFAOYSA-N
XLogP2.50
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine?
The IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine (CID 133435737) is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine.
What is the SMILES notation for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine?
The canonical SMILES for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine is Clc1ccc2c(c1)OCCCC2Nc1ccc2nnnn2n1.
What is the InChIKey of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine?
The InChIKey is PENCGOKCAKUPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O/c15-9-3-4-10-11(2-1-7-22-12(10)8-9)16-13-5-6-14-17-19-20-21(14)18-13/h3-6,8,11H,1-2,7H2,(H,16,18).
What are the key properties of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine?
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine has a molecular weight of 316.75 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine is sourced from PubChem (CID 133435737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).