3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole

C17H32N6 — CID 176705077

IUPAC3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole
SMILESCCC(C)CCn1ncnc1C.Cc1ncn(CCC(C)C)n1
InChIInChI=1S/C9H17N3.C8H15N3/c1-4-8(2)5-6-12-9(3)10-7-11-12;1-7(2)4-5-11-6-9-8(3)10-11/h7-8H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyZZFVLAJZDHNPGB-UHFFFAOYSA-N
MW320.49 g/mol
LogP3.66
Rot. Bonds7

About 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole

3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole (PubChem CID 176705077) has the molecular formula C17H32N6 and a molecular weight of 320.49 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole
PubChem CID176705077
Molecular FormulaC17H32N6
Molecular Weight320.49 g/mol
Exact Mass320.27
IUPAC Name3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole
SMILESCCC(C)CCn1ncnc1C.Cc1ncn(CCC(C)C)n1
InChIInChI=1S/C9H17N3.C8H15N3/c1-4-8(2)5-6-12-9(3)10-7-11-12;1-7(2)4-5-11-6-9-8(3)10-11/h7-8H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyZZFVLAJZDHNPGB-UHFFFAOYSA-N
XLogP3.66
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole (CID 176705077) is 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole is CCC(C)CCn1ncnc1C.Cc1ncn(CCC(C)C)n1.
What is the InChIKey of 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole?
The InChIKey is ZZFVLAJZDHNPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.C8H15N3/c1-4-8(2)5-6-12-9(3)10-7-11-12;1-7(2)4-5-11-6-9-8(3)10-11/h7-8H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole?
3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole has a molecular weight of 320.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutyl)-1,2,4-triazole;5-methyl-1-(3-methylpentyl)-1,2,4-triazole is sourced from PubChem (CID 176705077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).