2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C17H25N3 — CID 70887216

IUPAC2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(CC)C1=CCC(C2CCn3nc(C)nc32)C=C1
InChIInChI=1S/C17H25N3/c1-4-13(5-2)14-6-8-15(9-7-14)16-10-11-20-17(16)18-12(3)19-20/h6-8,13,15-16H,4-5,9-11H2,1-3H3
InChIKeyKAUIZYQUGBRQTD-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.01
Rot. Bonds4

About 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 70887216) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID70887216
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(CC)C1=CCC(C2CCn3nc(C)nc32)C=C1
InChIInChI=1S/C17H25N3/c1-4-13(5-2)14-6-8-15(9-7-14)16-10-11-20-17(16)18-12(3)19-20/h6-8,13,15-16H,4-5,9-11H2,1-3H3
InChIKeyKAUIZYQUGBRQTD-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 70887216) is 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CCC(CC)C1=CCC(C2CCn3nc(C)nc32)C=C1.
What is the InChIKey of 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is KAUIZYQUGBRQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-4-13(5-2)14-6-8-15(9-7-14)16-10-11-20-17(16)18-12(3)19-20/h6-8,13,15-16H,4-5,9-11H2,1-3H3.
What are the key properties of 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 271.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 70887216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).