3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

C14H16N4 — CID 61338732

IUPAC3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CNC(c1nc(C3CC3)n[nH]1)C2
InChIInChI=1S/C14H16N4/c1-2-4-11-8-15-12(7-10(11)3-1)14-16-13(17-18-14)9-5-6-9/h1-4,9,12,15H,5-8H2,(H,16,17,18)
InChIKeyUYXDXMPFDBMEGI-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.07
Rot. Bonds2

About 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 61338732) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID61338732
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CNC(c1nc(C3CC3)n[nH]1)C2
InChIInChI=1S/C14H16N4/c1-2-4-11-8-15-12(7-10(11)3-1)14-16-13(17-18-14)9-5-6-9/h1-4,9,12,15H,5-8H2,(H,16,17,18)
InChIKeyUYXDXMPFDBMEGI-UHFFFAOYSA-N
XLogP2.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline (CID 61338732) is 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline is c1ccc2c(c1)CNC(c1nc(C3CC3)n[nH]1)C2.
What is the InChIKey of 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UYXDXMPFDBMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-2-4-11-8-15-12(7-10(11)3-1)14-16-13(17-18-14)9-5-6-9/h1-4,9,12,15H,5-8H2,(H,16,17,18).
What are the key properties of 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline?
3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 240.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 61338732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).