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

C11H18ClN3O — CID 115397625

IUPAC3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC1CCOC1c1nnc(CCl)n1C(C)C
InChIInChI=1S/C11H18ClN3O/c1-7(2)15-9(6-12)13-14-11(15)10-8(3)4-5-16-10/h7-8,10H,4-6H2,1-3H3
InChIKeyYXWAWPXDBNXKJA-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.70
Rot. Bonds3

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

3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115397625) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115397625
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC1CCOC1c1nnc(CCl)n1C(C)C
InChIInChI=1S/C11H18ClN3O/c1-7(2)15-9(6-12)13-14-11(15)10-8(3)4-5-16-10/h7-8,10H,4-6H2,1-3H3
InChIKeyYXWAWPXDBNXKJA-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole
CID 115399909
N,4-dimethyl-5-(3-methyloxolan-2-yl)-1,2,4-triazol-3-amine
CID 112596403
3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 114241824
3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
CID 115398131
3-(chloromethyl)-5-(cycloheptylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 114459446
3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
CID 115398570
3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115398988
2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393213
2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 129342034
3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397644
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 115398564
3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
CID 115397576

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 115397625) is 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is CC1CCOC1c1nnc(CCl)n1C(C)C.
What is the InChIKey of 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is YXWAWPXDBNXKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-7(2)15-9(6-12)13-14-11(15)10-8(3)4-5-16-10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115397625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).