3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione

C9H10BrN5S — CID 4774833

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCn1ncc(Br)c1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H10BrN5S/c1-14-7(6(10)4-11-14)8-12-13-9(16)15(8)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyQYJDPIZSMVSSJX-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione

3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 4774833) has the molecular formula C9H10BrN5S and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID4774833
Molecular FormulaC9H10BrN5S
Molecular Weight300.19 g/mol
Exact Mass298.98
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCn1ncc(Br)c1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H10BrN5S/c1-14-7(6(10)4-11-14)8-12-13-9(16)15(8)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyQYJDPIZSMVSSJX-UHFFFAOYSA-N
XLogP2.44
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 4774700
3-(4-bromo-1-methylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 4774743
5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 4774761
5-(1,3-Dimethylpyrazol-4-yl)-4-cyclopropyl-1,2,4-triazole-3-thiol
CID 4774924
4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 4775078
4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 4775092
4-Ethyl-5-((5-methyl-1H-pyrazol-1-yl)methyl)-4H-1,2,4-triazole-3-thiol
CID 4775991
4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 7015932
4-cyclopropyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 7017489
4-Cyclopropyl-5-((5-methyl-1H-pyrazol-1-yl)methyl)-4H-1,2,4-triazole-3-thiol
CID 7017490
5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 7017491
5-(1-ethyl-1H-pyrazol-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 7172342

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 4774833) is 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is Cn1ncc(Br)c1-c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QYJDPIZSMVSSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5S/c1-14-7(6(10)4-11-14)8-12-13-9(16)15(8)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16).
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 300.19 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4774833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).