[2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate

C25H24FN9O5 — CID 90676558

IUPAC[2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccccc3O[N+](=O)[O-])cc2F)ccn1
InChIInChI=1S/C25H24FN9O5/c1-33(2)11-12-34-16-29-31-24(34)21-14-19(9-10-27-21)39-23-8-7-18(13-20(23)26)30-25(36)32-28-15-17-5-3-4-6-22(17)40-35(37)38/h3-10,13-16H,11-12H2,1-2H3,(H2,30,32,36)/b28-15+
InChIKeyAGCAIFFALBJUIZ-RWPZCVJISA-N
MW549.52 g/mol
LogP3.56
Rot. Bonds11

About [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate

[2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate (PubChem CID 90676558) has the molecular formula C25H24FN9O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate.

Molecular Properties

Compound Name[2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate
PubChem CID90676558
Molecular FormulaC25H24FN9O5
Molecular Weight549.52 g/mol
Exact Mass549.19
IUPAC Name[2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccccc3O[N+](=O)[O-])cc2F)ccn1
InChIInChI=1S/C25H24FN9O5/c1-33(2)11-12-34-16-29-31-24(34)21-14-19(9-10-27-21)39-23-8-7-18(13-20(23)26)30-25(36)32-28-15-17-5-3-4-6-22(17)40-35(37)38/h3-10,13-16H,11-12H2,1-2H3,(H2,30,32,36)/b28-15+
InChIKeyAGCAIFFALBJUIZ-RWPZCVJISA-N
XLogP3.56
TPSA161.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea
CID 90676549
1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea
CID 127047432
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66728742
N-[[4-[[2-[[3-(diethylamino)propyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]acetamide
CID 23154356
[[2-[3-(dimethylamino)propoxy]phenyl]methylideneamino]urea
CID 168532584
1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153320
1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 23139509
1-(2,1,3-benzothiadiazol-5-yl)-3-[(Z)-(2-methoxyphenyl)methylideneamino]urea
CID 27018091
2-(4-chloro-2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 766399
5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 174668410
1-[[2-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea
CID 3318003
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
CID 87652161

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate?
The IUPAC name of [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate (CID 90676558) is [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate.
What is the SMILES notation for [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate?
The canonical SMILES for [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate is CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccccc3O[N+](=O)[O-])cc2F)ccn1.
What is the InChIKey of [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate?
The InChIKey is AGCAIFFALBJUIZ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24FN9O5/c1-33(2)11-12-34-16-29-31-24(34)21-14-19(9-10-27-21)39-23-8-7-18(13-20(23)26)30-25(36)32-28-15-17-5-3-4-6-22(17)40-35(37)38/h3-10,13-16H,11-12H2,1-2H3,(H2,30,32,36)/b28-15+.
What are the key properties of [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate?
[2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate has a molecular weight of 549.52 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate is sourced from PubChem (CID 90676558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).