methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium

C18H23N6O3+ — CID 9285123

IUPACmethyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium
SMILESCC(C)N1C(=O)C(=O)N(C[NH+](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/p+1/t13-/m1/s1
InChIKeyPITGMYWKAXQASJ-CYBMUJFWSA-O
MW371.42 g/mol
LogP-0.00
Rot. Bonds6

About methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium

methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium (PubChem CID 9285123) has the molecular formula C18H23N6O3+ and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium
PubChem CID9285123
Molecular FormulaC18H23N6O3+
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Namemethyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium
SMILESCC(C)N1C(=O)C(=O)N(C[NH+](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/p+1/t13-/m1/s1
InChIKeyPITGMYWKAXQASJ-CYBMUJFWSA-O
XLogP-0.00
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 11938543
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
(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9284921
(5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9284949
(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285141
methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285017
methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285039
methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285099
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285157
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285023

Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium?
The IUPAC name of 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) is methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium.
What is the SMILES notation for methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium?
The canonical SMILES for methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium is CC(C)N1C(=O)C(=O)N(C[NH+](C)[C@H](C)c2ccc(-n3cncn3)cc2)C1=O.
What is the InChIKey of methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium?
The InChIKey is PITGMYWKAXQASJ-CYBMUJFWSA-O. 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/p+1/t13-/m1/s1.
What are the key properties of methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium?
methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium has a molecular weight of 371.42 g/mol, XLogP of -0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium is sourced from PubChem (CID 9285123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).