3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole

C14H21N7 — CID 79311541

IUPAC3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole
SMILESCc1nnc(-c2cn(C3CNC3)nn2)n1C1CCCCC1
InChIInChI=1S/C14H21N7/c1-10-16-18-14(21(10)11-5-3-2-4-6-11)13-9-20(19-17-13)12-7-15-8-12/h9,11-12,15H,2-8H2,1H3
InChIKeyQTZWHALZUINHAV-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.49
Rot. Bonds3

About 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole

3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole (PubChem CID 79311541) has the molecular formula C14H21N7 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole
PubChem CID79311541
Molecular FormulaC14H21N7
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC Name3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole
SMILESCc1nnc(-c2cn(C3CNC3)nn2)n1C1CCCCC1
InChIInChI=1S/C14H21N7/c1-10-16-18-14(21(10)11-5-3-2-4-6-11)13-9-20(19-17-13)12-7-15-8-12/h9,11-12,15H,2-8H2,1H3
InChIKeyQTZWHALZUINHAV-UHFFFAOYSA-N
XLogP1.49
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole (CID 79311541) is 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole is Cc1nnc(-c2cn(C3CNC3)nn2)n1C1CCCCC1.
What is the InChIKey of 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole?
The InChIKey is QTZWHALZUINHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7/c1-10-16-18-14(21(10)11-5-3-2-4-6-11)13-9-20(19-17-13)12-7-15-8-12/h9,11-12,15H,2-8H2,1H3.
What are the key properties of 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole?
3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole has a molecular weight of 287.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 79311541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).