N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C14H13N5 — CID 645556

IUPACN-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIInChI=1S/C14H13N5/c1-2-5-10(6-3-1)17-13-11-7-4-8-12(11)18-14-15-9-16-19(13)14/h1-3,5-6,9,17H,4,7-8H2
InChIKeyBHQOPFYUFKOKPW-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.36
Rot. Bonds2

About N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 645556) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID645556
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC NameN-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIInChI=1S/C14H13N5/c1-2-5-10(6-3-1)17-13-11-7-4-8-12(11)18-14-15-9-16-19(13)14/h1-3,5-6,9,17H,4,7-8H2
InChIKeyBHQOPFYUFKOKPW-UHFFFAOYSA-N
XLogP2.36
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 645556) is N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is c1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1.
What is the InChIKey of N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is BHQOPFYUFKOKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-2-5-10(6-3-1)17-13-11-7-4-8-12(11)18-14-15-9-16-19(13)14/h1-3,5-6,9,17H,4,7-8H2.
What are the key properties of N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 251.29 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 645556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).