1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

C15H12F2N6O4 — CID 87010347

IUPAC1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)Nc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C15H12F2N6O4/c16-14(17)27-11-5-4-9(23(25)26)7-10(11)19-15(24)18-8-13-21-20-12-3-1-2-6-22(12)13/h1-7,14H,8H2,(H2,18,19,24)
InChIKeyNERIFAGJYCAJGX-UHFFFAOYSA-N
MW378.30 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 87010347) has the molecular formula C15H12F2N6O4 and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID87010347
Molecular FormulaC15H12F2N6O4
Molecular Weight378.30 g/mol
Exact Mass378.09
IUPAC Name1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)Nc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C15H12F2N6O4/c16-14(17)27-11-5-4-9(23(25)26)7-10(11)19-15(24)18-8-13-21-20-12-3-1-2-6-22(12)13/h1-7,14H,8H2,(H2,18,19,24)
InChIKeyNERIFAGJYCAJGX-UHFFFAOYSA-N
XLogP2.56
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 29239510
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 87010348
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94156226
1-(3-chloro-4-ethoxyphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 87009930
1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215788
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015241
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111708909
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855239
N-[2-(difluoromethoxy)phenyl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 46650196
1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 86988197
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 74232081

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 87010347) is 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is O=C(NCc1nnc2ccccn12)Nc1cc([N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is NERIFAGJYCAJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N6O4/c16-14(17)27-11-5-4-9(23(25)26)7-10(11)19-15(24)18-8-13-21-20-12-3-1-2-6-22(12)13/h1-7,14H,8H2,(H2,18,19,24).
What are the key properties of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 378.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 87010347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).