3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole

C16H21N3 — CID 61338132

IUPAC3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C16H21N3/c1-3-7-13(8-4-1)11-12-15-17-16(19-18-15)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,18,19)
InChIKeyKJLVYJBCOJAUPY-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.64
Rot. Bonds4

About 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole

3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 61338132) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID61338132
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C16H21N3/c1-3-7-13(8-4-1)11-12-15-17-16(19-18-15)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,18,19)
InChIKeyKJLVYJBCOJAUPY-UHFFFAOYSA-N
XLogP3.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole (CID 61338132) is 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole is c1ccc(CCc2nc(C3CCCCC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is KJLVYJBCOJAUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-3-7-13(8-4-1)11-12-15-17-16(19-18-15)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,18,19).
What are the key properties of 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 255.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61338132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).