1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone

C18H22N4O — CID 86817470

IUPAC1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone
SMILESCC(=O)c1c(C)cccc1NCc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H22N4O/c1-11-4-3-5-15(17(11)12(2)23)19-10-16-20-21-18(13-6-7-13)22(16)14-8-9-14/h3-5,13-14,19H,6-10H2,1-2H3
InChIKeyWGYAGVVHPNCICK-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.61
Rot. Bonds6

About 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone

1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone (PubChem CID 86817470) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone
PubChem CID86817470
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone
SMILESCC(=O)c1c(C)cccc1NCc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H22N4O/c1-11-4-3-5-15(17(11)12(2)23)19-10-16-20-21-18(13-6-7-13)22(16)14-8-9-14/h3-5,13-14,19H,6-10H2,1-2H3
InChIKeyWGYAGVVHPNCICK-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone?
The IUPAC name of 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone (CID 86817470) is 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone?
The canonical SMILES for 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone is CC(=O)c1c(C)cccc1NCc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone?
The InChIKey is WGYAGVVHPNCICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-11-4-3-5-15(17(11)12(2)23)19-10-16-20-21-18(13-6-7-13)22(16)14-8-9-14/h3-5,13-14,19H,6-10H2,1-2H3.
What are the key properties of 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone?
1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone has a molecular weight of 310.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylamino]-6-methylphenyl]ethanone is sourced from PubChem (CID 86817470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).