5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

C10H16N6 — CID 50954918

IUPAC5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
SMILESCC(C)Cc1nc(C(C)n2cncn2)n[nH]1
InChIInChI=1S/C10H16N6/c1-7(2)4-9-13-10(15-14-9)8(3)16-6-11-5-12-16/h5-8H,4H2,1-3H3,(H,13,14,15)
InChIKeyDZVPOBFEWZQWMJ-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.20
Rot. Bonds4

About 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 50954918) has the molecular formula C10H16N6 and a molecular weight of 220.28 g/mol. Its IUPAC name is 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
PubChem CID50954918
Molecular FormulaC10H16N6
Molecular Weight220.28 g/mol
Exact Mass220.14
IUPAC Name5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
SMILESCC(C)Cc1nc(C(C)n2cncn2)n[nH]1
InChIInChI=1S/C10H16N6/c1-7(2)4-9-13-10(15-14-9)8(3)16-6-11-5-12-16/h5-8H,4H2,1-3H3,(H,13,14,15)
InChIKeyDZVPOBFEWZQWMJ-UHFFFAOYSA-N
XLogP1.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole (CID 50954918) is 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole is CC(C)Cc1nc(C(C)n2cncn2)n[nH]1.
What is the InChIKey of 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is DZVPOBFEWZQWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6/c1-7(2)4-9-13-10(15-14-9)8(3)16-6-11-5-12-16/h5-8H,4H2,1-3H3,(H,13,14,15).
What are the key properties of 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole?
5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 220.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-3-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50954918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).