5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole

C14H26ClN3 — CID 66033808

IUPAC5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole
SMILESCCCCC(CC)(CCl)Cc1ncnn1C(C)C
InChIInChI=1S/C14H26ClN3/c1-5-7-8-14(6-2,10-15)9-13-16-11-17-18(13)12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyVMSBETPWNANHNF-UHFFFAOYSA-N
MW271.84 g/mol
LogP4.23
Rot. Bonds8

About 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole

5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 66033808) has the molecular formula C14H26ClN3 and a molecular weight of 271.84 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID66033808
Molecular FormulaC14H26ClN3
Molecular Weight271.84 g/mol
Exact Mass271.18
IUPAC Name5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole
SMILESCCCCC(CC)(CCl)Cc1ncnn1C(C)C
InChIInChI=1S/C14H26ClN3/c1-5-7-8-14(6-2,10-15)9-13-16-11-17-18(13)12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyVMSBETPWNANHNF-UHFFFAOYSA-N
XLogP4.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.84
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole
CID 79448052
5-(chloromethyl)-5-ethyldodecane
CID 66036047
2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(propylamino)propan-2-ol
CID 66039620
1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol
CID 103454995
3-(dimethylamino)-3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79061121
1-(ethylamino)-2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 66040082
2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 83149402
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 103974479
5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole
CID 66034483
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
[3,3-dimethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-yl]hydrazine
CID 105317424

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole (CID 66033808) is 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole is CCCCC(CC)(CCl)Cc1ncnn1C(C)C.
What is the InChIKey of 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is VMSBETPWNANHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3/c1-5-7-8-14(6-2,10-15)9-13-16-11-17-18(13)12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole?
5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 271.84 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66033808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).