3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole

C11H21N3 — CID 177136549

IUPAC3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCC(C)Cn1c(C)nnc1C(C)C
InChIInChI=1S/C11H21N3/c1-6-9(4)7-14-10(5)12-13-11(14)8(2)3/h8-9H,6-7H2,1-5H3
InChIKeyXZJJBCMNZOOHCP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.76
Rot. Bonds4

About 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole

3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 177136549) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID177136549
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCC(C)Cn1c(C)nnc1C(C)C
InChIInChI=1S/C11H21N3/c1-6-9(4)7-14-10(5)12-13-11(14)8(2)3/h8-9H,6-7H2,1-5H3
InChIKeyXZJJBCMNZOOHCP-UHFFFAOYSA-N
XLogP2.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole (CID 177136549) is 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole is CCC(C)Cn1c(C)nnc1C(C)C.
What is the InChIKey of 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is XZJJBCMNZOOHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-6-9(4)7-14-10(5)12-13-11(14)8(2)3/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole?
3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 195.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 177136549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).