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

C14H16ClN3 — CID 61337346

IUPAC3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
SMILESClc1cccc(-c2n[nH]c(C3CCCCC3)n2)c1
InChIInChI=1S/C14H16ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,16,17,18)
InChIKeyBNJWVBGTQAYNAY-UHFFFAOYSA-N
MW261.76 g/mol
LogP4.17
Rot. Bonds2

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

3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole (PubChem CID 61337346) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
PubChem CID61337346
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
SMILESClc1cccc(-c2n[nH]c(C3CCCCC3)n2)c1
InChIInChI=1S/C14H16ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,16,17,18)
InChIKeyBNJWVBGTQAYNAY-UHFFFAOYSA-N
XLogP4.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole (CID 61337346) is 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole is Clc1cccc(-c2n[nH]c(C3CCCCC3)n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole?
The InChIKey is BNJWVBGTQAYNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,16,17,18).
What are the key properties of 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole?
3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole has a molecular weight of 261.76 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole is sourced from PubChem (CID 61337346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).