2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

C13H14N4O — CID 43142791

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(c1nnc3n1CCC3)O2
InChIInChI=1S/C13H14N4O/c1-2-5-10-9(4-1)14-8-11(18-10)13-16-15-12-6-3-7-17(12)13/h1-2,4-5,11,14H,3,6-8H2
InChIKeyKSXSNOQJMYVMKJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.77
Rot. Bonds1

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 43142791) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID43142791
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(c1nnc3n1CCC3)O2
InChIInChI=1S/C13H14N4O/c1-2-5-10-9(4-1)14-8-11(18-10)13-16-15-12-6-3-7-17(12)13/h1-2,4-5,11,14H,3,6-8H2
InChIKeyKSXSNOQJMYVMKJ-UHFFFAOYSA-N
XLogP1.77
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4H-(1,2,4)Triazolo(3,4-c)(1,4)benzoxazine, 1-methyl-
CID 14406027
4H-[1,2,4]Triazolo[3,4-c][1,4]benzoxazine
CID 24847205
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177804
N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
CID 71521624
3-(Phenoxymethyl)-7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 44567474
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzoxazine, 1-ethyl-
CID 24847209
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzoxazine, 1-(1-methylethyl)-
CID 24847211
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzoxazine, 1-propyl-
CID 24847216
2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide
CID 164637739
2-[3-methyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 164639114
2-(difluoromethoxy)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524807

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 43142791) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is c1ccc2c(c1)NCC(c1nnc3n1CCC3)O2.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KSXSNOQJMYVMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-5-10-9(4-1)14-8-11(18-10)13-16-15-12-6-3-7-17(12)13/h1-2,4-5,11,14H,3,6-8H2.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 242.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 43142791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).