3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole

C12H20BrN3O2 — CID 103558684

IUPAC3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC1(OC)CCC1
InChIInChI=1S/C12H20BrN3O2/c1-17-7-6-16-10(14-15-11(16)9-13)8-12(18-2)4-3-5-12/h3-9H2,1-2H3
InChIKeyPZHXIHQQOXPWBM-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.93
Rot. Bonds7

About 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 103558684) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID103558684
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC1(OC)CCC1
InChIInChI=1S/C12H20BrN3O2/c1-17-7-6-16-10(14-15-11(16)9-13)8-12(18-2)4-3-5-12/h3-9H2,1-2H3
InChIKeyPZHXIHQQOXPWBM-UHFFFAOYSA-N
XLogP1.93
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Bromomethyl)-4-(2-methoxyethyl)-5-(4-methylcyclohexyl)-1,2,4-triazole
CID 81879532
3-(Bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
CID 82995369
3-(Bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022914
3-(Bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
CID 103022915
3-(Bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
3-(Bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
CID 103022923
3-(Bromomethyl)-5-(2-methoxypropan-2-yl)-4-propyl-1,2,4-triazole
CID 103022924
3-(Bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
CID 103022925
3-(Bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
CID 103022927
3-(Bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 103022929
[5-(Cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103167567
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103167613

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 103558684) is 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1CC1(OC)CCC1.
What is the InChIKey of 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is PZHXIHQQOXPWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-17-7-6-16-10(14-15-11(16)9-13)8-12(18-2)4-3-5-12/h3-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 318.22 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 103558684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).