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

C12H20ClN3O — CID 55259352

IUPAC3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCOC1CCCC1
InChIInChI=1S/C12H20ClN3O/c1-2-5-11-14-15-12(13)16(11)8-9-17-10-6-3-4-7-10/h10H,2-9H2,1H3
InChIKeyMRSVMXIVGSWPAW-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.84
Rot. Bonds6

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

3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole (PubChem CID 55259352) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole
PubChem CID55259352
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCOC1CCCC1
InChIInChI=1S/C12H20ClN3O/c1-2-5-11-14-15-12(13)16(11)8-9-17-10-6-3-4-7-10/h10H,2-9H2,1H3
InChIKeyMRSVMXIVGSWPAW-UHFFFAOYSA-N
XLogP2.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole (CID 55259352) is 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CCOC1CCCC1.
What is the InChIKey of 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole?
The InChIKey is MRSVMXIVGSWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-2-5-11-14-15-12(13)16(11)8-9-17-10-6-3-4-7-10/h10H,2-9H2,1H3.
What are the key properties of 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole has a molecular weight of 257.76 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 55259352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).