5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene

C14H12ClN3 — CID 19841388

IUPAC5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene
SMILESClc1ccc2c(c1)ncc1[nH]c3c(c12)CNCC3
InChIInChI=1S/C14H12ClN3/c15-8-1-2-9-12(5-8)17-7-13-14(9)10-6-16-4-3-11(10)18-13/h1-2,5,7,16,18H,3-4,6H2
InChIKeyNSXANTBSVWKFCC-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.02
Rot. Bonds

About 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene

5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene (PubChem CID 19841388) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene.

Molecular Properties

Compound Name5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene
PubChem CID19841388
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene
SMILESClc1ccc2c(c1)ncc1[nH]c3c(c12)CNCC3
InChIInChI=1S/C14H12ClN3/c15-8-1-2-9-12(5-8)17-7-13-14(9)10-6-16-4-3-11(10)18-13/h1-2,5,7,16,18H,3-4,6H2
InChIKeyNSXANTBSVWKFCC-UHFFFAOYSA-N
XLogP3.02
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene?
The IUPAC name of 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene (CID 19841388) is 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene.
What is the SMILES notation for 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene?
The canonical SMILES for 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene is Clc1ccc2c(c1)ncc1[nH]c3c(c12)CNCC3.
What is the InChIKey of 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene?
The InChIKey is NSXANTBSVWKFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-8-1-2-9-12(5-8)17-7-13-14(9)10-6-16-4-3-11(10)18-13/h1-2,5,7,16,18H,3-4,6H2.
What are the key properties of 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene?
5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene has a molecular weight of 257.72 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,5,7,9,12(17)-hexaene is sourced from PubChem (CID 19841388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).