(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone

C10H9BrN4O — CID 114692107

IUPAC(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H9BrN4O/c1-15-9(5-13-14-15)10(16)6-2-3-8(12)7(11)4-6/h2-5H,12H2,1H3
InChIKeyZHOINTMMGSAJMS-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.39
Rot. Bonds2

About (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone

(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone (PubChem CID 114692107) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone
PubChem CID114692107
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC Name(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H9BrN4O/c1-15-9(5-13-14-15)10(16)6-2-3-8(12)7(11)4-6/h2-5H,12H2,1H3
InChIKeyZHOINTMMGSAJMS-UHFFFAOYSA-N
XLogP1.39
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-bromophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114669784
(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 114686112
2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone
CID 114692378
(4-amino-3-bromophenyl)-(5-methylthiophen-3-yl)methanone
CID 116582141
(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
CID 114686077
1-(4-amino-3-bromophenyl)-2-methylprop-2-en-1-one
CID 116582029
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
3-methyltriazole-4-carbonyl chloride
CID 119095890
(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone
CID 107967814
(4-amino-3-bromophenyl)-(3-bromo-5-chlorophenyl)methanone
CID 107957051
(4-amino-3-bromophenyl)-(2-bromo-4-chlorophenyl)methanone
CID 107994532
(4-amino-3-bromophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756821

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone (CID 114692107) is (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is ZHOINTMMGSAJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O/c1-15-9(5-13-14-15)10(16)6-2-3-8(12)7(11)4-6/h2-5H,12H2,1H3.
What are the key properties of (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone?
(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 281.11 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 114692107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).