1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C18H22N6O3 — CID 9285124

IUPAC1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)C1=O
InChIInChI=1S/C18H22N6O3/c1-12(2)24-17(26)16(25)22(18(24)27)11-21(4)13(3)14-5-7-15(8-6-14)23-10-19-9-20-23/h5-10,12-13H,11H2,1-4H3/t13-/m1/s1
InChIKeyPITGMYWKAXQASJ-CYBMUJFWSA-N
MW370.41 g/mol
LogP1.42
Rot. Bonds6

About 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 9285124) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID9285124
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)C1=O
InChIInChI=1S/C18H22N6O3/c1-12(2)24-17(26)16(25)22(18(24)27)11-21(4)13(3)14-5-7-15(8-6-14)23-10-19-9-20-23/h5-10,12-13H,11H2,1-4H3/t13-/m1/s1
InChIKeyPITGMYWKAXQASJ-CYBMUJFWSA-N
XLogP1.42
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium
CID 9285123
8-methyl-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9284962
(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 9284992
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
CID 9284918
4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one
CID 47014069
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 71912735
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 78818390
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
(1R)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94176753
1-[(2R)-2-methylmorpholin-4-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 33092839

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 9285124) is 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CC(C)N1C(=O)C(=O)N(CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)C1=O.
What is the InChIKey of 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is PITGMYWKAXQASJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-12(2)24-17(26)16(25)22(18(24)27)11-21(4)13(3)14-5-7-15(8-6-14)23-10-19-9-20-23/h5-10,12-13H,11H2,1-4H3/t13-/m1/s1.
What are the key properties of 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 370.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9285124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).