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

C14H16IN3 — CID 63548333

IUPAC5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole
SMILESIc1cccc(-c2n[nH]c(C3CCCCC3)n2)c1
InChIInChI=1S/C14H16IN3/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)
InChIKeyCYALHHHZWUUZGO-UHFFFAOYSA-N
MW353.21 g/mol
LogP4.12
Rot. Bonds2

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

5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole (PubChem CID 63548333) has the molecular formula C14H16IN3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole
PubChem CID63548333
Molecular FormulaC14H16IN3
Molecular Weight353.21 g/mol
Exact Mass353.04
IUPAC Name5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole
SMILESIc1cccc(-c2n[nH]c(C3CCCCC3)n2)c1
InChIInChI=1S/C14H16IN3/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)
InChIKeyCYALHHHZWUUZGO-UHFFFAOYSA-N
XLogP4.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 61337346
[3-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine
CID 61336592
5-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole
CID 63548842
5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1H-1,2,4-triazole
CID 63213792
5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
5-cyclohexyl-3-(3,5-difluorophenyl)-1H-1,2,4-triazole
CID 61336958
3-(3-tert-butylphenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 169291660
3-(3-bromo-4-fluorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 107954590
5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-methylaniline
CID 61337782
5-cyclohexyl-3-(2,6-dichlorophenyl)-1H-1,2,4-triazole
CID 55221848
5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indole
CID 61338165
3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487005

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole (CID 63548333) is 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole is Ic1cccc(-c2n[nH]c(C3CCCCC3)n2)c1.
What is the InChIKey of 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole?
The InChIKey is CYALHHHZWUUZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3/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 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole?
5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole has a molecular weight of 353.21 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 63548333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).