5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline

C17H16N4 — CID 62711092

IUPAC5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
SMILESc1ccc(-n2cnnc2-c2cccc3c2CCCN3)cc1
InChIInChI=1S/C17H16N4/c1-2-6-13(7-3-1)21-12-19-20-17(21)15-8-4-10-16-14(15)9-5-11-18-16/h1-4,6-8,10,12,18H,5,9,11H2
InChIKeyHKFMMMSSLAYTSV-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.29
Rot. Bonds2

About 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline

5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline (PubChem CID 62711092) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
PubChem CID62711092
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
SMILESc1ccc(-n2cnnc2-c2cccc3c2CCCN3)cc1
InChIInChI=1S/C17H16N4/c1-2-6-13(7-3-1)21-12-19-20-17(21)15-8-4-10-16-14(15)9-5-11-18-16/h1-4,6-8,10,12,18H,5,9,11H2
InChIKeyHKFMMMSSLAYTSV-UHFFFAOYSA-N
XLogP3.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline (CID 62711092) is 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline is c1ccc(-n2cnnc2-c2cccc3c2CCCN3)cc1.
What is the InChIKey of 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is HKFMMMSSLAYTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-2-6-13(7-3-1)21-12-19-20-17(21)15-8-4-10-16-14(15)9-5-11-18-16/h1-4,6-8,10,12,18H,5,9,11H2.
What are the key properties of 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 276.34 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 62711092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).