4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole

C20H20FN6O4P — CID 135133529

IUPAC4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(-c2cn(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C20H20FN6O4P/c1-14(31-32(30,24-8-9-24)25-10-11-25)15-2-7-20(27(28)29)18(12-15)19-13-26(23-22-19)17-5-3-16(21)4-6-17/h2-7,12-14H,8-11H2,1H3
InChIKeySLXMQUHIUSZTRB-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.80
Rot. Bonds8

About 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole

4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole (PubChem CID 135133529) has the molecular formula C20H20FN6O4P and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole.

Molecular Properties

Compound Name4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole
PubChem CID135133529
Molecular FormulaC20H20FN6O4P
Molecular Weight458.39 g/mol
Exact Mass458.13
IUPAC Name4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(-c2cn(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C20H20FN6O4P/c1-14(31-32(30,24-8-9-24)25-10-11-25)15-2-7-20(27(28)29)18(12-15)19-13-26(23-22-19)17-5-3-16(21)4-6-17/h2-7,12-14H,8-11H2,1H3
InChIKeySLXMQUHIUSZTRB-UHFFFAOYSA-N
XLogP3.80
TPSA106.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
CID 135133610
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 149314160
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole
CID 134259006
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
CID 134258954
1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
CID 176899858
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
CID 134258958
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
CID 134258983

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole?
The IUPAC name of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole (CID 135133529) is 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole.
What is the SMILES notation for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole?
The canonical SMILES for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(-c2cn(-c3ccc(F)cc3)nn2)c1.
What is the InChIKey of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole?
The InChIKey is SLXMQUHIUSZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN6O4P/c1-14(31-32(30,24-8-9-24)25-10-11-25)15-2-7-20(27(28)29)18(12-15)19-13-26(23-22-19)17-5-3-16(21)4-6-17/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole?
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole has a molecular weight of 458.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole is sourced from PubChem (CID 135133529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).