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

C10H8BrN3O — CID 130529494

IUPAC(2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)c1ccccc1Br
InChIInChI=1S/C10H8BrN3O/c1-14-10(12-6-13-14)9(15)7-4-2-3-5-8(7)11/h2-6H,1H3
InChIKeyOJYDKXRWHQADDS-UHFFFAOYSA-N
MW266.10 g/mol
LogP1.81
Rot. Bonds2

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

(2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 130529494) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID130529494
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name(2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)c1ccccc1Br
InChIInChI=1S/C10H8BrN3O/c1-14-10(12-6-13-14)9(15)7-4-2-3-5-8(7)11/h2-6H,1H3
InChIKeyOJYDKXRWHQADDS-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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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone (CID 130529494) is (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone is Cn1ncnc1C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is OJYDKXRWHQADDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c1-14-10(12-6-13-14)9(15)7-4-2-3-5-8(7)11/h2-6H,1H3.
What are the key properties of (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone?
(2-bromophenyl)-(2-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 (2-bromophenyl)-(2-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 130529494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).