2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one

C20H29N3O — CID 178080426

IUPAC2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one
SMILESCC(C)CCCCCc1cn(-c2ccc(C(=O)C(C)C)cc2)nn1
InChIInChI=1S/C20H29N3O/c1-15(2)8-6-5-7-9-18-14-23(22-21-18)19-12-10-17(11-13-19)20(24)16(3)4/h10-16H,5-9H2,1-4H3
InChIKeyHGDUGFHAKTYQFL-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.86
Rot. Bonds9

About 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one

2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one (PubChem CID 178080426) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one
PubChem CID178080426
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one
SMILESCC(C)CCCCCc1cn(-c2ccc(C(=O)C(C)C)cc2)nn1
InChIInChI=1S/C20H29N3O/c1-15(2)8-6-5-7-9-18-14-23(22-21-18)19-12-10-17(11-13-19)20(24)16(3)4/h10-16H,5-9H2,1-4H3
InChIKeyHGDUGFHAKTYQFL-UHFFFAOYSA-N
XLogP4.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one (CID 178080426) is 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one is CC(C)CCCCCc1cn(-c2ccc(C(=O)C(C)C)cc2)nn1.
What is the InChIKey of 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one?
The InChIKey is HGDUGFHAKTYQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-15(2)8-6-5-7-9-18-14-23(22-21-18)19-12-10-17(11-13-19)20(24)16(3)4/h10-16H,5-9H2,1-4H3.
What are the key properties of 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one?
2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one has a molecular weight of 327.47 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 178080426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).