4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine

C15H17N7O — CID 58204405

IUPAC4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N)cc1OCC2
InChIInChI=1S/C15H17N7O/c1-9(2)22-15(18-8-19-22)11-7-21-3-4-23-12-5-13(16)17-6-10(12)14(21)20-11/h5-9H,3-4H2,1-2H3,(H2,16,17)
InChIKeyDCQUTHFECVSMPM-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.76
Rot. Bonds2

About 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine

4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine (PubChem CID 58204405) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine.

Molecular Properties

Compound Name4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
PubChem CID58204405
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N)cc1OCC2
InChIInChI=1S/C15H17N7O/c1-9(2)22-15(18-8-19-22)11-7-21-3-4-23-12-5-13(16)17-6-10(12)14(21)20-11/h5-9H,3-4H2,1-2H3,(H2,16,17)
InChIKeyDCQUTHFECVSMPM-UHFFFAOYSA-N
XLogP1.76
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
The IUPAC name of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine (CID 58204405) is 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine.
What is the SMILES notation for 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
The canonical SMILES for 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine is CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N)cc1OCC2.
What is the InChIKey of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
The InChIKey is DCQUTHFECVSMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-9(2)22-15(18-8-19-22)11-7-21-3-4-23-12-5-13(16)17-6-10(12)14(21)20-11/h5-9H,3-4H2,1-2H3,(H2,16,17).
What are the key properties of 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine has a molecular weight of 311.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine is sourced from PubChem (CID 58204405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).