3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline

C12H15BrN4O — CID 81499921

IUPAC3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline
SMILESCCCn1ncnc1COc1c(N)cccc1Br
InChIInChI=1S/C12H15BrN4O/c1-2-6-17-11(15-8-16-17)7-18-12-9(13)4-3-5-10(12)14/h3-5,8H,2,6-7,14H2,1H3
InChIKeySCLDKIXZLZBLEE-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.61
Rot. Bonds5

About 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline

3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline (PubChem CID 81499921) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline
PubChem CID81499921
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline
SMILESCCCn1ncnc1COc1c(N)cccc1Br
InChIInChI=1S/C12H15BrN4O/c1-2-6-17-11(15-8-16-17)7-18-12-9(13)4-3-5-10(12)14/h3-5,8H,2,6-7,14H2,1H3
InChIKeySCLDKIXZLZBLEE-UHFFFAOYSA-N
XLogP2.61
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 107873570
2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenol
CID 114764440
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
CID 112613782
1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
CID 116541331
3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline
CID 82865662
N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952991
(1R)-1-[5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013815
3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
CID 81499785
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 77098693
5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole
CID 107669021
4-[(2-amino-6-bromophenoxy)methyl]phenol
CID 81499279

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline?
The IUPAC name of 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline (CID 81499921) is 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline is CCCn1ncnc1COc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline?
The InChIKey is SCLDKIXZLZBLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-2-6-17-11(15-8-16-17)7-18-12-9(13)4-3-5-10(12)14/h3-5,8H,2,6-7,14H2,1H3.
What are the key properties of 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline?
3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline has a molecular weight of 311.18 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]aniline is sourced from PubChem (CID 81499921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).