3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole

C11H18ClN3O — CID 115397644

IUPAC3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1C1(C)CCCO1
InChIInChI=1S/C11H18ClN3O/c1-8(2)15-9(7-12)13-14-10(15)11(3)5-4-6-16-11/h8H,4-7H2,1-3H3
InChIKeyDJPUODAMXVPUGM-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.62
Rot. Bonds3

About 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole

3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115397644) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115397644
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1C1(C)CCCO1
InChIInChI=1S/C11H18ClN3O/c1-8(2)15-9(7-12)13-14-10(15)11(3)5-4-6-16-11/h8H,4-7H2,1-3H3
InChIKeyDJPUODAMXVPUGM-UHFFFAOYSA-N
XLogP2.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
CID 115397580
2-[[5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391991
[4-ethyl-5-(2-methyloxolan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 115396606
3-(chloromethyl)-5-(cycloheptylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 114459446
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397625
3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
CID 115397576
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442
3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115397570
4-[5-(2-methyloxolan-2-yl)tetrazol-1-yl]butan-1-amine
CID 106387303
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199
2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392790
(2R)-2-methyl-2-propan-2-yloxolane
CID 59911363

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 115397644) is 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CCl)nnc1C1(C)CCCO1.
What is the InChIKey of 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is DJPUODAMXVPUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-8(2)15-9(7-12)13-14-10(15)11(3)5-4-6-16-11/h8H,4-7H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115397644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).