2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine

C33H66N6 — CID 162090948

IUPAC2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
SMILESC.CC.CC.CC(C)c1nc2n(n1)CC(C)C(C)CC2(C)C(C)C.CC(C)c1nc2n(n1)CCCC2C(C)C
InChIInChI=1S/C16H29N3.C12H21N3.2C2H6.CH4/c1-10(2)14-17-15-16(7,11(3)4)8-12(5)13(6)9-19(15)18-14;1-8(2)10-6-5-7-15-12(10)13-11(14-15)9(3)4;2*1-2;/h10-13H,8-9H2,1-7H3;8-10H,5-7H2,1-4H3;2*1-2H3;1H4
InChIKeyZDPGQXCDWCYZFI-UHFFFAOYSA-N
MW546.93 g/mol
LogP9.61
Rot. Bonds4

About 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine

2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 162090948) has the molecular formula C33H66N6 and a molecular weight of 546.93 g/mol. Its IUPAC name is 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
PubChem CID162090948
Molecular FormulaC33H66N6
Molecular Weight546.93 g/mol
Exact Mass546.53
IUPAC Name2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
SMILESC.CC.CC.CC(C)c1nc2n(n1)CC(C)C(C)CC2(C)C(C)C.CC(C)c1nc2n(n1)CCCC2C(C)C
InChIInChI=1S/C16H29N3.C12H21N3.2C2H6.CH4/c1-10(2)14-17-15-16(7,11(3)4)8-12(5)13(6)9-19(15)18-14;1-8(2)10-6-5-7-15-12(10)13-11(14-15)9(3)4;2*1-2;/h10-13H,8-9H2,1-7H3;8-10H,5-7H2,1-4H3;2*1-2H3;1H4
InChIKeyZDPGQXCDWCYZFI-UHFFFAOYSA-N
XLogP9.61
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine with MolForge

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Related Compounds

6,7,9-Trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
CID 58109982
7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 58109988
5-Tert-butyl-7-(6-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 146338901
Ethane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
CID 158751453
2,8-Di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;propane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
CID 161686612
3-[6-[(1-methyltetrazol-5-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 137876662

Frequently Asked Questions

What is the IUPAC name of 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine (CID 162090948) is 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine is C.CC.CC.CC(C)c1nc2n(n1)CC(C)C(C)CC2(C)C(C)C.CC(C)c1nc2n(n1)CCCC2C(C)C.
What is the InChIKey of 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is ZDPGQXCDWCYZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3.C12H21N3.2C2H6.CH4/c1-10(2)14-17-15-16(7,11(3)4)8-12(5)13(6)9-19(15)18-14;1-8(2)10-6-5-7-15-12(10)13-11(14-15)9(3)4;2*1-2;/h10-13H,8-9H2,1-7H3;8-10H,5-7H2,1-4H3;2*1-2H3;1H4.
What are the key properties of 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine?
2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 546.93 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;ethane;methane;6,7,9-trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 162090948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).