5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole

C6H6ClN5 — CID 65199684

IUPAC5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole
SMILESCn1cc(-c2n[nH]c(Cl)n2)cn1
InChIInChI=1S/C6H6ClN5/c1-12-3-4(2-8-12)5-9-6(7)11-10-5/h2-3H,1H3,(H,9,10,11)
InChIKeyQBTZCTBEFOYNCC-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.86
Rot. Bonds1

About 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole

5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole (PubChem CID 65199684) has the molecular formula C6H6ClN5 and a molecular weight of 183.60 g/mol. Its IUPAC name is 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole
PubChem CID65199684
Molecular FormulaC6H6ClN5
Molecular Weight183.60 g/mol
Exact Mass183.03
IUPAC Name5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole
SMILESCn1cc(-c2n[nH]c(Cl)n2)cn1
InChIInChI=1S/C6H6ClN5/c1-12-3-4(2-8-12)5-9-6(7)11-10-5/h2-3H,1H3,(H,9,10,11)
InChIKeyQBTZCTBEFOYNCC-UHFFFAOYSA-N
XLogP0.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole (CID 65199684) is 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole is Cn1cc(-c2n[nH]c(Cl)n2)cn1.
What is the InChIKey of 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole?
The InChIKey is QBTZCTBEFOYNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN5/c1-12-3-4(2-8-12)5-9-6(7)11-10-5/h2-3H,1H3,(H,9,10,11).
What are the key properties of 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole?
5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole has a molecular weight of 183.60 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 65199684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).