3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole

C12H20ClN3O — CID 106002949

IUPAC3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCC1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-2-5-11-14-15-12(13)16(11)8-7-10-6-3-4-9-17-10/h10H,2-9H2,1H3
InChIKeyKERGACFMGQJSBW-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.84
Rot. Bonds5

About 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole

3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole (PubChem CID 106002949) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole
PubChem CID106002949
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCC1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-2-5-11-14-15-12(13)16(11)8-7-10-6-3-4-9-17-10/h10H,2-9H2,1H3
InChIKeyKERGACFMGQJSBW-UHFFFAOYSA-N
XLogP2.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

3-Tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 55185150
3-Chloro-4-(2-cyclopentyloxyethyl)-5-propyl-1,2,4-triazole
CID 55259352
3-Chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole
CID 55259353
3-Chloro-4-(3-ethoxypropyl)-5-propyl-1,2,4-triazole
CID 63384292
3-Chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole
CID 63384862
3-Chloro-5-ethyl-4-(oxan-4-yl)-1,2,4-triazole
CID 63384913
3-Chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole
CID 63384914
3-Chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole
CID 63384915
3-Tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole
CID 63384962
3-Chloro-5-methyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 63385645
3-Chloro-5-ethyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 63385647
3-Chloro-4-(oxan-2-ylmethyl)-5-propyl-1,2,4-triazole
CID 63385696

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole (CID 106002949) is 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CCC1CCCCO1.
What is the InChIKey of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
The InChIKey is KERGACFMGQJSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-2-5-11-14-15-12(13)16(11)8-7-10-6-3-4-9-17-10/h10H,2-9H2,1H3.
What are the key properties of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole has a molecular weight of 257.76 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole is sourced from PubChem (CID 106002949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).