3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole

C9H12ClN5 — CID 141377830

IUPAC3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(C)(C)n1nccc1Cl
InChIInChI=1S/C9H12ClN5/c1-9(2,8-13-11-6-14(8)3)15-7(10)4-5-12-15/h4-6H,1-3H3
InChIKeyHXXYYLWZAVHOIV-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.45
Rot. Bonds2

About 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole

3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 141377830) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole
PubChem CID141377830
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(C)(C)n1nccc1Cl
InChIInChI=1S/C9H12ClN5/c1-9(2,8-13-11-6-14(8)3)15-7(10)4-5-12-15/h4-6H,1-3H3
InChIKeyHXXYYLWZAVHOIV-UHFFFAOYSA-N
XLogP1.45
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole (CID 141377830) is 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(C)(C)n1nccc1Cl.
What is the InChIKey of 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is HXXYYLWZAVHOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-9(2,8-13-11-6-14(8)3)15-7(10)4-5-12-15/h4-6H,1-3H3.
What are the key properties of 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole?
3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 225.68 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 141377830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).