5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine

C6H8BrN7 — CID 130991652

IUPAC5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine
SMILESCn1ncc(-c2nnc(N)n2N)c1Br
InChIInChI=1S/C6H8BrN7/c1-13-4(7)3(2-10-13)5-11-12-6(8)14(5)9/h2H,9H2,1H3,(H2,8,12)
InChIKeyVPKRUIQJMNDCBP-UHFFFAOYSA-N
MW258.08 g/mol
LogP-0.26
Rot. Bonds1

About 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine

5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine (PubChem CID 130991652) has the molecular formula C6H8BrN7 and a molecular weight of 258.08 g/mol. Its IUPAC name is 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine
PubChem CID130991652
Molecular FormulaC6H8BrN7
Molecular Weight258.08 g/mol
Exact Mass257.00
IUPAC Name5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine
SMILESCn1ncc(-c2nnc(N)n2N)c1Br
InChIInChI=1S/C6H8BrN7/c1-13-4(7)3(2-10-13)5-11-12-6(8)14(5)9/h2H,9H2,1H3,(H2,8,12)
InChIKeyVPKRUIQJMNDCBP-UHFFFAOYSA-N
XLogP-0.26
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-bromo-1-methylpyrazol-4-yl)-1-methylpyrazol-5-amine
CID 127006262
5-(4,5-diamino-1,2,4-triazol-3-yl)-1,2,4-triazole-3,4-diamine
CID 102444114
3-(5-bromo-1-methylpyrazol-4-yl)-1,2-oxazol-5-amine
CID 130905396
5-(5-bromo-1-methylpyrazol-4-yl)-2-methyltetrazole
CID 90028414
[5-(5-bromo-1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
CID 130743810
2-(1,5-dimethylpyrazol-4-yl)aniline
CID 66096169
4-bromo-1-methylpyrazol-5-amine;hydrobromide
CID 122156616
5-bromo-1-methyl-4-propan-2-ylpyrazole
CID 84671203
5-(5-bromo-1-methylpyrazol-4-yl)-3-iodo-1,2,4-oxadiazole
CID 130685221
5-(6-bromonaphthalen-2-yl)-1,2,4-triazole-3,4-diamine
CID 113292704
2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 130743853
5-bromo-4-(chloromethyl)-1-methylpyrazole
CID 130718364

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine (CID 130991652) is 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine is Cn1ncc(-c2nnc(N)n2N)c1Br.
What is the InChIKey of 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine?
The InChIKey is VPKRUIQJMNDCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN7/c1-13-4(7)3(2-10-13)5-11-12-6(8)14(5)9/h2H,9H2,1H3,(H2,8,12).
What are the key properties of 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine?
5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine has a molecular weight of 258.08 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1-methylpyrazol-4-yl)-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 130991652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).