7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

C14H13N5O2 — CID 19992392

IUPAC7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCn1cc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)nn1
InChIInChI=1S/C14H13N5O2/c1-14(2)7-4-9-11(5-8(7)16-13(14)20)21-12(15-9)10-6-19(3)18-17-10/h4-6H,1-3H3,(H,16,20)
InChIKeyJZPMDOBXDYCJKS-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.85
Rot. Bonds1

About 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992392) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992392
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCn1cc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)nn1
InChIInChI=1S/C14H13N5O2/c1-14(2)7-4-9-11(5-8(7)16-13(14)20)21-12(15-9)10-6-19(3)18-17-10/h4-6H,1-3H3,(H,16,20)
InChIKeyJZPMDOBXDYCJKS-UHFFFAOYSA-N
XLogP1.85
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992392) is 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is Cn1cc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)nn1.
What is the InChIKey of 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is JZPMDOBXDYCJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-14(2)7-4-9-11(5-8(7)16-13(14)20)21-12(15-9)10-6-19(3)18-17-10/h4-6H,1-3H3,(H,16,20).
What are the key properties of 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 283.29 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(1-methyltriazol-4-yl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).