N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C17H14ClN5O — CID 168862696

IUPACN-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESN#Cc1ccc(NC(=O)N2C3CCC2c2cncnc2C3)cc1Cl
InChIInChI=1S/C17H14ClN5O/c18-14-5-11(2-1-10(14)7-19)22-17(24)23-12-3-4-16(23)13-8-20-9-21-15(13)6-12/h1-2,5,8-9,12,16H,3-4,6H2,(H,22,24)
InChIKeyJIKLSTWGLKAERJ-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.30
Rot. Bonds1

About N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 168862696) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID168862696
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC NameN-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESN#Cc1ccc(NC(=O)N2C3CCC2c2cncnc2C3)cc1Cl
InChIInChI=1S/C17H14ClN5O/c18-14-5-11(2-1-10(14)7-19)22-17(24)23-12-3-4-16(23)13-8-20-9-21-15(13)6-12/h1-2,5,8-9,12,16H,3-4,6H2,(H,22,24)
InChIKeyJIKLSTWGLKAERJ-UHFFFAOYSA-N
XLogP3.30
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 168862696) is N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is N#Cc1ccc(NC(=O)N2C3CCC2c2cncnc2C3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is JIKLSTWGLKAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-14-5-11(2-1-10(14)7-19)22-17(24)23-12-3-4-16(23)13-8-20-9-21-15(13)6-12/h1-2,5,8-9,12,16H,3-4,6H2,(H,22,24).
What are the key properties of N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 339.79 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 168862696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).