2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one

C10H17N3O — CID 140915653

IUPAC2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one
SMILESCC(C)Cn1nncc1C(=O)C(C)C
InChIInChI=1S/C10H17N3O/c1-7(2)6-13-9(5-11-12-13)10(14)8(3)4/h5,7-8H,6H2,1-4H3
InChIKeyTYDOOQFZWPYPDX-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.77
Rot. Bonds4

About 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one

2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one (PubChem CID 140915653) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one
PubChem CID140915653
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one
SMILESCC(C)Cn1nncc1C(=O)C(C)C
InChIInChI=1S/C10H17N3O/c1-7(2)6-13-9(5-11-12-13)10(14)8(3)4/h5,7-8H,6H2,1-4H3
InChIKeyTYDOOQFZWPYPDX-UHFFFAOYSA-N
XLogP1.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 102104576
CID 102104576

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one (CID 140915653) is 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one is CC(C)Cn1nncc1C(=O)C(C)C.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
The InChIKey is TYDOOQFZWPYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-7(2)6-13-9(5-11-12-13)10(14)8(3)4/h5,7-8H,6H2,1-4H3.
What are the key properties of 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one?
2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one has a molecular weight of 195.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one is sourced from PubChem (CID 140915653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).