5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole

C13H21N5 — CID 155444236

IUPAC5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole
SMILESCc1cc(C(C)CCC(C)c2n[nH]c(C)n2)n[nH]1
InChIInChI=1S/C13H21N5/c1-8(12-7-10(3)15-17-12)5-6-9(2)13-14-11(4)16-18-13/h7-9H,5-6H2,1-4H3,(H,15,17)(H,14,16,18)
InChIKeyLFHKWINDHGGSIK-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.83
Rot. Bonds5

About 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole

5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole (PubChem CID 155444236) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole
PubChem CID155444236
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole
SMILESCc1cc(C(C)CCC(C)c2n[nH]c(C)n2)n[nH]1
InChIInChI=1S/C13H21N5/c1-8(12-7-10(3)15-17-12)5-6-9(2)13-14-11(4)16-18-13/h7-9H,5-6H2,1-4H3,(H,15,17)(H,14,16,18)
InChIKeyLFHKWINDHGGSIK-UHFFFAOYSA-N
XLogP2.83
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole (CID 155444236) is 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole is Cc1cc(C(C)CCC(C)c2n[nH]c(C)n2)n[nH]1.
What is the InChIKey of 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole?
The InChIKey is LFHKWINDHGGSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-8(12-7-10(3)15-17-12)5-6-9(2)13-14-11(4)16-18-13/h7-9H,5-6H2,1-4H3,(H,15,17)(H,14,16,18).
What are the key properties of 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole?
5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole has a molecular weight of 247.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[5-(5-methyl-1H-pyrazol-3-yl)hexan-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 155444236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).