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

C13H12BrN3O — CID 168835360

IUPAC3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(=C1COC1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O/c1-17-8-15-16-13(17)12(10-6-18-7-10)9-3-2-4-11(14)5-9/h2-5,8H,6-7H2,1H3
InChIKeyZIHXNPIDSNREMJ-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.41
Rot. Bonds2

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

3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole (PubChem CID 168835360) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole
PubChem CID168835360
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(=C1COC1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O/c1-17-8-15-16-13(17)12(10-6-18-7-10)9-3-2-4-11(14)5-9/h2-5,8H,6-7H2,1H3
InChIKeyZIHXNPIDSNREMJ-UHFFFAOYSA-N
XLogP2.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone
CID 130758278
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 139350029
3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 168835245
(3-bromophenyl)-(3-methylimidazol-4-yl)methanone
CID 35580673
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
3-[1-(3-bromophenyl)-1-fluoroethyl]-4-methyl-1,2,4-triazole
CID 170271118
3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
CID 168835271
1-(3-bromophenyl)butan-1-one
CID 18417701
3-[1-(3-bromophenyl)-3-fluoro-3-methylcyclobutyl]-4-methyl-1,2,4-triazole
CID 167506209
trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 94800328

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole (CID 168835360) is 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(=C1COC1)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is ZIHXNPIDSNREMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-17-8-15-16-13(17)12(10-6-18-7-10)9-3-2-4-11(14)5-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole?
3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 306.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 168835360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).