[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea

C17H15N7O4 — CID 171348518

IUPAC[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C17H15N7O4/c18-17(25)21-19-9-12-3-1-2-4-16(12)28-11-13-10-23(22-20-13)14-5-7-15(8-6-14)24(26)27/h1-10H,11H2,(H3,18,21,25)/b19-9+
InChIKeyMFFYFTLUHWEQEY-DJKKODMXSA-N
MW381.35 g/mol
LogP1.76
Rot. Bonds7

About [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea

[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea (PubChem CID 171348518) has the molecular formula C17H15N7O4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
PubChem CID171348518
Molecular FormulaC17H15N7O4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C17H15N7O4/c18-17(25)21-19-9-12-3-1-2-4-16(12)28-11-13-10-23(22-20-13)14-5-7-15(8-6-14)24(26)27/h1-10H,11H2,(H3,18,21,25)/b19-9+
InChIKeyMFFYFTLUHWEQEY-DJKKODMXSA-N
XLogP1.76
TPSA150.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide
CID 162649773
2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6863094
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
CID 102045587
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126233278
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 71670043

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea (CID 171348518) is [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea is NC(=O)N/N=C/c1ccccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea?
The InChIKey is MFFYFTLUHWEQEY-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15N7O4/c18-17(25)21-19-9-12-3-1-2-4-16(12)28-11-13-10-23(22-20-13)14-5-7-15(8-6-14)24(26)27/h1-10H,11H2,(H3,18,21,25)/b19-9+.
What are the key properties of [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea?
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea has a molecular weight of 381.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 171348518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).