3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine

C11H13N5O — CID 66277114

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCOc3ccccc3C2)n[nH]1
InChIInChI=1S/C11H13N5O/c12-10-13-11(15-14-10)16-5-6-17-9-4-2-1-3-8(9)7-16/h1-4H,5-7H2,(H3,12,13,14,15)
InChIKeySOEVQPKBVCQKDC-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.79
Rot. Bonds1

About 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine (PubChem CID 66277114) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine
PubChem CID66277114
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCOc3ccccc3C2)n[nH]1
InChIInChI=1S/C11H13N5O/c12-10-13-11(15-14-10)16-5-6-17-9-4-2-1-3-8(9)7-16/h1-4H,5-7H2,(H3,12,13,14,15)
InChIKeySOEVQPKBVCQKDC-UHFFFAOYSA-N
XLogP0.79
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine (CID 66277114) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCOc3ccccc3C2)n[nH]1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine?
The InChIKey is SOEVQPKBVCQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c12-10-13-11(15-14-10)16-5-6-17-9-4-2-1-3-8(9)7-16/h1-4H,5-7H2,(H3,12,13,14,15).
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine has a molecular weight of 231.26 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 66277114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).