2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine

C7H13N3 — CID 91269777

IUPAC2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine
SMILESC1=CC2CCNNN2CC1
InChIInChI=1S/C7H13N3/c1-2-6-10-7(3-1)4-5-8-9-10/h1,3,7-9H,2,4-6H2
InChIKeyCQOOCBOMEYFTQP-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.03
Rot. Bonds

About 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine

2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine (PubChem CID 91269777) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine.

Molecular Properties

Compound Name2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine
PubChem CID91269777
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine
SMILESC1=CC2CCNNN2CC1
InChIInChI=1S/C7H13N3/c1-2-6-10-7(3-1)4-5-8-9-10/h1,3,7-9H,2,4-6H2
InChIKeyCQOOCBOMEYFTQP-UHFFFAOYSA-N
XLogP0.03
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Triazabicyclo[4.4.0.]dec-5-ene
CID 21966772
1,2,3,4,4a,7-Hexahydropyrrolo[1,2-b]pyridazine
CID 68277946
4-N-(3,6-dihydro-2H-pyridin-1-yl)piperidine-1,4-diamine
CID 143295002
N-cyclohex-2-en-1-ylpiperidin-1-amine
CID 107907720

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine?
The IUPAC name of 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine (CID 91269777) is 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine.
What is the SMILES notation for 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine?
The canonical SMILES for 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine is C1=CC2CCNNN2CC1.
What is the InChIKey of 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine?
The InChIKey is CQOOCBOMEYFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-2-6-10-7(3-1)4-5-8-9-10/h1,3,7-9H,2,4-6H2.
What are the key properties of 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine?
2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine has a molecular weight of 139.20 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,7,8-hexahydro-1H-pyrido[1,2-c]triazine is sourced from PubChem (CID 91269777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).