2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

C11H13BrN4 — CID 107814436

IUPAC2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2ccc(Br)c(N)c2)n[nH]1
InChIInChI=1S/C11H13BrN4/c1-2-3-10-14-11(16-15-10)7-4-5-8(12)9(13)6-7/h4-6H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyXSPJJFBWPXYCBK-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.77
Rot. Bonds3

About 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 107814436) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID107814436
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2ccc(Br)c(N)c2)n[nH]1
InChIInChI=1S/C11H13BrN4/c1-2-3-10-14-11(16-15-10)7-4-5-8(12)9(13)6-7/h4-6H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyXSPJJFBWPXYCBK-UHFFFAOYSA-N
XLogP2.77
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 107811826
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
5-(5-propyl-1H-1,2,4-triazol-3-yl)pyridin-3-amine
CID 63154678
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
CID 63187974
2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814437
N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61337119
2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 115568502
2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568607
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
5-propyl-3-thiophen-3-yl-1H-1,2,4-triazole
CID 61338670
4-methoxy-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 115412368

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (CID 107814436) is 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is CCCc1nc(-c2ccc(Br)c(N)c2)n[nH]1.
What is the InChIKey of 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is XSPJJFBWPXYCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-2-3-10-14-11(16-15-10)7-4-5-8(12)9(13)6-7/h4-6H,2-3,13H2,1H3,(H,14,15,16).
What are the key properties of 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 281.16 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 107814436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).