1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H24F3N5O — CID 60568257

IUPAC1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C3CC3)C(C)c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C24H24F3N5O/c1-14-7-10-20-19(11-14)22(33)30(3)23-29-28-21(32(20)23)13-31(18-8-9-18)15(2)16-5-4-6-17(12-16)24(25,26)27/h4-7,10-12,15,18H,8-9,13H2,1-3H3
InChIKeyMITXDYWRLGJISY-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.63
Rot. Bonds5

About 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60568257) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60568257
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C3CC3)C(C)c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C24H24F3N5O/c1-14-7-10-20-19(11-14)22(33)30(3)23-29-28-21(32(20)23)13-31(18-8-9-18)15(2)16-5-4-6-17(12-16)24(25,26)27/h4-7,10-12,15,18H,8-9,13H2,1-3H3
InChIKeyMITXDYWRLGJISY-UHFFFAOYSA-N
XLogP4.63
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60506304
3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46484774
1-[(3,4-difluoro-N-methylanilino)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86831675
2-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 55729354
1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86997483
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55729163
1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60500297
N-cyclopropyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55594692
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-(methylcarbamoyl)acetamide
CID 60524200
N-cyclopropyl-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 55594132
3-amino-N-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 99849482
N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
CID 52736270

Frequently Asked Questions

What is the IUPAC name of 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60568257) is 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C3CC3)C(C)c3cccc(C(F)(F)F)c3)n21.
What is the InChIKey of 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is MITXDYWRLGJISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-14-7-10-20-19(11-14)22(33)30(3)23-29-28-21(32(20)23)13-31(18-8-9-18)15(2)16-5-4-6-17(12-16)24(25,26)27/h4-7,10-12,15,18H,8-9,13H2,1-3H3.
What are the key properties of 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 455.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60568257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).