5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine

C9H13N3O — CID 74820400

IUPAC5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine
SMILESc1nnn2c1COC1CCCCC12
InChIInChI=1S/C9H13N3O/c1-2-4-9-8(3-1)12-7(6-13-9)5-10-11-12/h5,8-9H,1-4,6H2
InChIKeyVQIKSSKTQQCOHP-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.29
Rot. Bonds

About 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine

5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine (PubChem CID 74820400) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine
PubChem CID74820400
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine
SMILESc1nnn2c1COC1CCCCC12
InChIInChI=1S/C9H13N3O/c1-2-4-9-8(3-1)12-7(6-13-9)5-10-11-12/h5,8-9H,1-4,6H2
InChIKeyVQIKSSKTQQCOHP-UHFFFAOYSA-N
XLogP1.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652
(1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene
CID 42611542
tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
CID 59587931
(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118770132
4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 75055499
(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771922
[6-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 118774271
11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156609739
(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118782258
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
N,N-dimethyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]piperidine-1-carboxamide
CID 118784549
4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide
CID 118786051

Frequently Asked Questions

What is the IUPAC name of 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine?
The IUPAC name of 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine (CID 74820400) is 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine.
What is the SMILES notation for 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine?
The canonical SMILES for 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine is c1nnn2c1COC1CCCCC12.
What is the InChIKey of 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine?
The InChIKey is VQIKSSKTQQCOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-4-9-8(3-1)12-7(6-13-9)5-10-11-12/h5,8-9H,1-4,6H2.
What are the key properties of 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine?
5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine has a molecular weight of 179.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine is sourced from PubChem (CID 74820400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).