7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine

C12H17N3 — CID 149402577

IUPAC7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)c1nnc2n1C=CC(C)(C)C=C2
InChIInChI=1S/C12H17N3/c1-9(2)11-14-13-10-5-6-12(3,4)7-8-15(10)11/h5-9H,1-4H3
InChIKeyYPRLREILTAUPEM-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.93
Rot. Bonds1

About 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine

7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 149402577) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine
PubChem CID149402577
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)c1nnc2n1C=CC(C)(C)C=C2
InChIInChI=1S/C12H17N3/c1-9(2)11-14-13-10-5-6-12(3,4)7-8-15(10)11/h5-9H,1-4H3
InChIKeyYPRLREILTAUPEM-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
7-methyl-2-propan-2-yl-7H-[1,2,4]triazolo[1,5-a]azepine
CID 132095364
7,7-Dimethyl-[1,2,4]triazolo[4,3-a]azepine
CID 134515466
3-Propan-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140925333
3-Propan-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140925342
3-propan-2-yl-7H-pyrrolo[2,1-c][1,2,4]triazole
CID 140925366
3-[(Z)-3,3-dimethylbut-1-enyl]-4-ethenyl-5-methyl-1,2,4-triazole
CID 141779946
7,7-Dimethyl-[1,2,4]triazolo[1,5-a]azepine
CID 142321821
8-methyl-7H-[1,2,4]triazolo[4,3-a]azepine
CID 143465989
Ethane;4-ethenyl-3-methyl-5-prop-1-en-2-yl-1,2,4-triazole
CID 144033869
ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 144708189
4-[(Z)-but-1-enyl]-3-ethenyl-5-methyl-1,2,4-triazole
CID 145001439

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine (CID 149402577) is 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine is CC(C)c1nnc2n1C=CC(C)(C)C=C2.
What is the InChIKey of 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is YPRLREILTAUPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9(2)11-14-13-10-5-6-12(3,4)7-8-15(10)11/h5-9H,1-4H3.
What are the key properties of 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine?
7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 203.29 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 149402577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).