5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride

C10H11ClN4O — CID 70009266

IUPAC5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride
SMILESCl.NC1=NC=C2C=CC(=O)NC3=C2N1CC3
InChIInChI=1S/C10H10N4O.ClH/c11-10-12-5-6-1-2-8(15)13-7-3-4-14(10)9(6)7;/h1-2,5H,3-4H2,(H2,11,12)(H,13,15);1H
InChIKeyJOZLMRLRFDZWKU-UHFFFAOYSA-N
MW238.68 g/mol
LogP0.22
Rot. Bonds

About 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride

5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride (PubChem CID 70009266) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride.

Molecular Properties

Compound Name5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride
PubChem CID70009266
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride
SMILESCl.NC1=NC=C2C=CC(=O)NC3=C2N1CC3
InChIInChI=1S/C10H10N4O.ClH/c11-10-12-5-6-1-2-8(15)13-7-3-4-14(10)9(6)7;/h1-2,5H,3-4H2,(H2,11,12)(H,13,15);1H
InChIKeyJOZLMRLRFDZWKU-UHFFFAOYSA-N
XLogP0.22
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride?
The IUPAC name of 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride (CID 70009266) is 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride.
What is the SMILES notation for 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride?
The canonical SMILES for 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride is Cl.NC1=NC=C2C=CC(=O)NC3=C2N1CC3.
What is the InChIKey of 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride?
The InChIKey is JOZLMRLRFDZWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O.ClH/c11-10-12-5-6-1-2-8(15)13-7-3-4-14(10)9(6)7;/h1-2,5H,3-4H2,(H2,11,12)(H,13,15);1H.
What are the key properties of 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride?
5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride has a molecular weight of 238.68 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one;hydrochloride is sourced from PubChem (CID 70009266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).