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

C12H21Cl2N3 — CID 79448052

IUPAC5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole
SMILESCCCC(CCl)(CCl)Cc1ncnn1C(C)C
InChIInChI=1S/C12H21Cl2N3/c1-4-5-12(7-13,8-14)6-11-15-9-16-17(11)10(2)3/h9-10H,4-8H2,1-3H3
InChIKeyJMNYISJRWXSHMV-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.67
Rot. Bonds7

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

5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 79448052) has the molecular formula C12H21Cl2N3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID79448052
Molecular FormulaC12H21Cl2N3
Molecular Weight278.23 g/mol
Exact Mass277.11
IUPAC Name5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole
SMILESCCCC(CCl)(CCl)Cc1ncnn1C(C)C
InChIInChI=1S/C12H21Cl2N3/c1-4-5-12(7-13,8-14)6-11-15-9-16-17(11)10(2)3/h9-10H,4-8H2,1-3H3
InChIKeyJMNYISJRWXSHMV-UHFFFAOYSA-N
XLogP3.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.67
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-(chloromethyl)-2-ethylhexyl]-1-propan-2-yl-1,2,4-triazole
CID 66033808
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
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
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
2,3-dimethyl-N-propan-2-yl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 83151190
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 106506897
3-(dimethylamino)-3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79061121
2-cyclopropyl-2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 83150451
1,1,1-trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999487

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole (CID 79448052) is 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole is CCCC(CCl)(CCl)Cc1ncnn1C(C)C.
What is the InChIKey of 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is JMNYISJRWXSHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl2N3/c1-4-5-12(7-13,8-14)6-11-15-9-16-17(11)10(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole?
5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 278.23 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(chloromethyl)pentyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 79448052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).