4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole

C16H18ClN3 — CID 155566146

IUPAC4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole
SMILESClc1cccc(-c2cn[nH]n2)c1/C=C/C1CCCCC1
InChIInChI=1S/C16H18ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,18,19,20)/b10-9+
InChIKeyKGTLTPSRVIYMPU-MDZDMXLPSA-N
MW287.79 g/mol
LogP4.72
Rot. Bonds3

About 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole

4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole (PubChem CID 155566146) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole
PubChem CID155566146
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole
SMILESClc1cccc(-c2cn[nH]n2)c1/C=C/C1CCCCC1
InChIInChI=1S/C16H18ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,18,19,20)/b10-9+
InChIKeyKGTLTPSRVIYMPU-MDZDMXLPSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole?
The IUPAC name of 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole (CID 155566146) is 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole.
What is the SMILES notation for 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole?
The canonical SMILES for 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole is Clc1cccc(-c2cn[nH]n2)c1/C=C/C1CCCCC1.
What is the InChIKey of 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole?
The InChIKey is KGTLTPSRVIYMPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,18,19,20)/b10-9+.
What are the key properties of 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole?
4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole has a molecular weight of 287.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-[(E)-2-cyclohexylethenyl]phenyl]-2H-triazole is sourced from PubChem (CID 155566146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).