6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline

C17H18N4 — CID 166266923

IUPAC6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline
SMILESCC1CCC(n2cc(-c3ccc4cnccc4c3)nn2)C1
InChIInChI=1S/C17H18N4/c1-12-2-5-16(8-12)21-11-17(19-20-21)14-3-4-15-10-18-7-6-13(15)9-14/h3-4,6-7,9-12,16H,2,5,8H2,1H3
InChIKeySVXHIKVMOIVFTM-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.85
Rot. Bonds2

About 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline

6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline (PubChem CID 166266923) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline.

Molecular Properties

Compound Name6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline
PubChem CID166266923
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline
SMILESCC1CCC(n2cc(-c3ccc4cnccc4c3)nn2)C1
InChIInChI=1S/C17H18N4/c1-12-2-5-16(8-12)21-11-17(19-20-21)14-3-4-15-10-18-7-6-13(15)9-14/h3-4,6-7,9-12,16H,2,5,8H2,1H3
InChIKeySVXHIKVMOIVFTM-UHFFFAOYSA-N
XLogP3.85
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline?
The IUPAC name of 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline (CID 166266923) is 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline.
What is the SMILES notation for 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline?
The canonical SMILES for 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline is CC1CCC(n2cc(-c3ccc4cnccc4c3)nn2)C1.
What is the InChIKey of 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline?
The InChIKey is SVXHIKVMOIVFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-12-2-5-16(8-12)21-11-17(19-20-21)14-3-4-15-10-18-7-6-13(15)9-14/h3-4,6-7,9-12,16H,2,5,8H2,1H3.
What are the key properties of 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline?
6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline has a molecular weight of 278.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-methylcyclopentyl)triazol-4-yl]isoquinoline is sourced from PubChem (CID 166266923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).