2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine

C9H14N4 — CID 91513834

IUPAC2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine
SMILESCc1nc2n(n1)CC=CC(C)(N)C2
InChIInChI=1S/C9H14N4/c1-7-11-8-6-9(2,10)4-3-5-13(8)12-7/h3-4H,5-6,10H2,1-2H3
InChIKeyHNWCPOHFJCPUAW-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.42
Rot. Bonds

About 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine

2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine (PubChem CID 91513834) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine.

Molecular Properties

Compound Name2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine
PubChem CID91513834
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine
SMILESCc1nc2n(n1)CC=CC(C)(N)C2
InChIInChI=1S/C9H14N4/c1-7-11-8-6-9(2,10)4-3-5-13(8)12-7/h3-4H,5-6,10H2,1-2H3
InChIKeyHNWCPOHFJCPUAW-UHFFFAOYSA-N
XLogP0.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine
CID 143074980
5-(1,5-Dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine
CID 19612494
2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 91185483
2,8,8-Trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine
CID 91297419
N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79592561
N-tert-butyl-5-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79593237
N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79598770
1-(2,5-Dimethyl-1,2,4-triazol-3-yl)cyclopent-3-en-1-amine
CID 82409914
5-(4-Aminocyclopent-2-en-1-yl)-2-methyl-1,2,4-triazol-3-amine
CID 104605476
4-(2-Ethyl-1,2,4-triazol-3-yl)cyclopent-2-en-1-amine
CID 115277802
4-(2,5-Dimethyl-1,2,4-triazol-3-yl)cyclopent-2-en-1-amine
CID 115277803
4-(5-Ethyl-2-methyl-1,2,4-triazol-3-yl)cyclopent-2-en-1-amine
CID 115277804

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine?
The IUPAC name of 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine (CID 91513834) is 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine.
What is the SMILES notation for 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine?
The canonical SMILES for 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine is Cc1nc2n(n1)CC=CC(C)(N)C2.
What is the InChIKey of 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine?
The InChIKey is HNWCPOHFJCPUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-7-11-8-6-9(2,10)4-3-5-13(8)12-7/h3-4H,5-6,10H2,1-2H3.
What are the key properties of 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine?
2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine has a molecular weight of 178.24 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine is sourced from PubChem (CID 91513834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).