3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole

C11H20ClN3 — CID 63927365

IUPAC3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)CCC(C)C
InChIInChI=1S/C11H20ClN3/c1-5-10-13-14-11(12)15(10)9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyKLRIKRFJRNBQCN-UHFFFAOYSA-N
MW229.75 g/mol
LogP3.49
Rot. Bonds5

About 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole

3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole (PubChem CID 63927365) has the molecular formula C11H20ClN3 and a molecular weight of 229.75 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole
PubChem CID63927365
Molecular FormulaC11H20ClN3
Molecular Weight229.75 g/mol
Exact Mass229.13
IUPAC Name3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole
SMILESCCc1nnc(Cl)n1C(C)CCC(C)C
InChIInChI=1S/C11H20ClN3/c1-5-10-13-14-11(12)15(10)9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyKLRIKRFJRNBQCN-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole (CID 63927365) is 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole is CCc1nnc(Cl)n1C(C)CCC(C)C.
What is the InChIKey of 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole?
The InChIKey is KLRIKRFJRNBQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3/c1-5-10-13-14-11(12)15(10)9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole?
3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole has a molecular weight of 229.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 63927365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).