4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine

C11H9BrN6 — CID 117490345

IUPAC4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H9BrN6/c12-9-3-7(8-4-15-17-11(8)13)1-2-10(9)18-6-14-5-16-18/h1-6H,(H3,13,15,17)
InChIKeyNRDYHMNJCXCAHB-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.00
Rot. Bonds2

About 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine

4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine (PubChem CID 117490345) has the molecular formula C11H9BrN6 and a molecular weight of 305.14 g/mol. Its IUPAC name is 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine
PubChem CID117490345
Molecular FormulaC11H9BrN6
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H9BrN6/c12-9-3-7(8-4-15-17-11(8)13)1-2-10(9)18-6-14-5-16-18/h1-6H,(H3,13,15,17)
InChIKeyNRDYHMNJCXCAHB-UHFFFAOYSA-N
XLogP2.00
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-3-methylphenyl)-1H-pyrazol-5-amine
CID 117383094
4-[3-bromo-4-[(dimethylamino)methyl]phenyl]-1H-pyrazol-5-amine
CID 117475755
4-(4-bromophenyl)-1H-pyrazol-5-amine
CID 17390115
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
CID 117447384
4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-pyrazol-5-amine
CID 117367818
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
2-bromo-6-(1,2,4-triazol-1-yl)aniline
CID 84701038
4-[4-(triazol-2-yl)phenyl]-1H-pyrazol-5-amine
CID 117325187
4-(3-methylbenzimidazol-5-yl)-1H-pyrazol-5-amine
CID 117304063
1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117492210
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
CID 117451108
4-(1,3-benzothiazol-5-yl)-1H-pyrazol-5-amine
CID 117308131

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine (CID 117490345) is 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1ccc(-n2cncn2)c(Br)c1.
What is the InChIKey of 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine?
The InChIKey is NRDYHMNJCXCAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6/c12-9-3-7(8-4-15-17-11(8)13)1-2-10(9)18-6-14-5-16-18/h1-6H,(H3,13,15,17).
What are the key properties of 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine?
4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine has a molecular weight of 305.14 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 117490345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).