(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone

C10H8BrN3O — CID 130758278

IUPAC(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnnc1C(=O)c1cccc(Br)c1
InChIInChI=1S/C10H8BrN3O/c1-14-6-12-13-10(14)9(15)7-3-2-4-8(11)5-7/h2-6H,1H3
InChIKeyXEBXLSQQVHZNFT-UHFFFAOYSA-N
MW266.10 g/mol
LogP1.81
Rot. Bonds2

About (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone

(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 130758278) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID130758278
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnnc1C(=O)c1cccc(Br)c1
InChIInChI=1S/C10H8BrN3O/c1-14-6-12-13-10(14)9(15)7-3-2-4-8(11)5-7/h2-6H,1H3
InChIKeyXEBXLSQQVHZNFT-UHFFFAOYSA-N
XLogP1.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenyl)-(oxetan-3-ylidene)methyl]-4-methyl-1,2,4-triazole
CID 168835360
(3-bromophenyl)-(3-methylimidazol-4-yl)methanone
CID 35580673
(3-bromophenyl)-(3-fluorophenyl)methanone
CID 19780750
(3-bromophenyl)-pyridin-3-ylmethanone
CID 12930026
bis[3-(3-bromophenyl)phenyl]methanone;methane
CID 158177415
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
N-[4-(3-bromobenzoyl)phenyl]acetamide
CID 43337929
3-bromobenzoic acid;ethane
CID 143530590
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
(3-bromophenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 2756950

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone (CID 130758278) is (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone is Cn1cnnc1C(=O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is XEBXLSQQVHZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c1-14-6-12-13-10(14)9(15)7-3-2-4-8(11)5-7/h2-6H,1H3.
What are the key properties of (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone?
(3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 266.10 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(4-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 130758278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).