2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine

C17H18N6 — CID 58247198

IUPAC2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nc(C)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C17H18N6/c1-11-19-17(18-2)23(22-11)15-10-13-8-5-7-12-6-3-4-9-14(12)16(13)21-20-15/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,19,22)
InChIKeyJLLBPDORQOHCCI-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.56
Rot. Bonds2

About 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine

2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine (PubChem CID 58247198) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine
PubChem CID58247198
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nc(C)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C17H18N6/c1-11-19-17(18-2)23(22-11)15-10-13-8-5-7-12-6-3-4-9-14(12)16(13)21-20-15/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,19,22)
InChIKeyJLLBPDORQOHCCI-UHFFFAOYSA-N
XLogP2.56
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine (CID 58247198) is 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine is CNc1nc(C)nn1-c1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is JLLBPDORQOHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-11-19-17(18-2)23(22-11)15-10-13-8-5-7-12-6-3-4-9-14(12)16(13)21-20-15/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,19,22).
What are the key properties of 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine?
2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 306.37 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-N,5-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 58247198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).