3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

C13H14BrN3 — CID 168835245

IUPAC3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C13H14BrN3/c1-17-9-15-16-12(17)13(6-3-7-13)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyDMRDNMARTPXSHY-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.05
Rot. Bonds2

About 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 168835245) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID168835245
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C13H14BrN3/c1-17-9-15-16-12(17)13(6-3-7-13)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyDMRDNMARTPXSHY-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-bromophenyl)-3-fluoro-3-methylcyclobutyl]-4-methyl-1,2,4-triazole
CID 167506209
4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole
CID 171623213
3-(3-aminophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 167186273
3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
CID 176972823
4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole
CID 155435203
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 167404357
3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 139350029
1-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 131206061
2-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
CID 175734591
[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]methanamine
CID 82597229
4-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrrolo[2,3-c]pyridin-7-one
CID 174175580
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (CID 168835245) is 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C1(c2cccc(Br)c2)CCC1.
What is the InChIKey of 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is DMRDNMARTPXSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c1-17-9-15-16-12(17)13(6-3-7-13)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 292.18 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 168835245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).