3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole

C13H22ClN3 — CID 63385587

IUPAC3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(C)C1CCCCC1
InChIInChI=1S/C13H22ClN3/c1-3-7-12-15-16-13(14)17(12)10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3
InChIKeyHARBYZBAEVWJCK-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.03
Rot. Bonds4

About 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole

3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole (PubChem CID 63385587) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole
PubChem CID63385587
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(C)C1CCCCC1
InChIInChI=1S/C13H22ClN3/c1-3-7-12-15-16-13(14)17(12)10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3
InChIKeyHARBYZBAEVWJCK-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(1-cyclohexylpropyl)-5-ethyl-1,2,4-triazole
CID 63385681
3-chloro-4-pentan-3-yl-5-propyl-1,2,4-triazole
CID 63384290
5-[(2-chlorocyclohexa-2,4-dien-1-yl)methoxy]-1-(1-cyclohexylethyl)-3-propylpyrazole
CID 157297935
4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole
CID 63389344
3-chloro-5-propyl-4-(1-thiophen-2-ylethyl)-1,2,4-triazole
CID 63385085
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole
CID 63384054
3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole
CID 63384394
4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896533
3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole
CID 63385783
3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335326
3-(chloromethyl)-5-(cycloheptylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 114459446
3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole
CID 63389044

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole (CID 63385587) is 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1C(C)C1CCCCC1.
What is the InChIKey of 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole?
The InChIKey is HARBYZBAEVWJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-3-7-12-15-16-13(14)17(12)10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole has a molecular weight of 255.79 g/mol, XLogP of 4.03, 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-cyclohexylethyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63385587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).