5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine

C7H9BrN6 — CID 103098687

IUPAC5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine
SMILESCn1cc(Cn2nc(N)nc2Br)cn1
InChIInChI=1S/C7H9BrN6/c1-13-3-5(2-10-13)4-14-6(8)11-7(9)12-14/h2-3H,4H2,1H3,(H2,9,12)
InChIKeyNSXQDIQDDXKTFT-UHFFFAOYSA-N
MW257.10 g/mol
LogP0.40
Rot. Bonds2

About 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine

5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine (PubChem CID 103098687) has the molecular formula C7H9BrN6 and a molecular weight of 257.10 g/mol. Its IUPAC name is 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine
PubChem CID103098687
Molecular FormulaC7H9BrN6
Molecular Weight257.10 g/mol
Exact Mass256.01
IUPAC Name5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine
SMILESCn1cc(Cn2nc(N)nc2Br)cn1
InChIInChI=1S/C7H9BrN6/c1-13-3-5(2-10-13)4-14-6(8)11-7(9)12-14/h2-3H,4H2,1H3,(H2,9,12)
InChIKeyNSXQDIQDDXKTFT-UHFFFAOYSA-N
XLogP0.40
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazol-3-amine
CID 103098470
3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 61311263
5-ethyl-1-[(1-methylpyrazol-4-yl)methyl]triazol-4-amine
CID 79542052
6-bromo-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-2-amine
CID 79306206
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922
1-[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine
CID 82697031
4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
CID 82698887
ethane;4-ethyl-1-methylpyrazole
CID 143829284
5-amino-1-[(1-methylpyrazol-4-yl)methyl]pyridin-2-one
CID 61314187
1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731853
O-[(1-methylpyrazol-4-yl)methyl]hydroxylamine
CID 79423032

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine (CID 103098687) is 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine is Cn1cc(Cn2nc(N)nc2Br)cn1.
What is the InChIKey of 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is NSXQDIQDDXKTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN6/c1-13-3-5(2-10-13)4-14-6(8)11-7(9)12-14/h2-3H,4H2,1H3,(H2,9,12).
What are the key properties of 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine?
5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 257.10 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 103098687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).