3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole

C17H22ClN3 — CID 63385783

IUPAC3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole
SMILESCCC(C1CCCCC1)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C17H22ClN3/c1-2-15(13-9-5-3-6-10-13)21-16(19-20-17(21)18)14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3
InChIKeyYPORPNONHIVANE-UHFFFAOYSA-N
MW303.84 g/mol
LogP5.13
Rot. Bonds4

About 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole

3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole (PubChem CID 63385783) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole
PubChem CID63385783
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole
SMILESCCC(C1CCCCC1)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C17H22ClN3/c1-2-15(13-9-5-3-6-10-13)21-16(19-20-17(21)18)14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3
InChIKeyYPORPNONHIVANE-UHFFFAOYSA-N
XLogP5.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.84
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole (CID 63385783) is 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole is CCC(C1CCCCC1)n1c(Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole?
The InChIKey is YPORPNONHIVANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-2-15(13-9-5-3-6-10-13)21-16(19-20-17(21)18)14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3.
What are the key properties of 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole?
3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole has a molecular weight of 303.84 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 63385783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).