N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline

C15H16FN5O2 — CID 91650465

IUPACN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H16FN5O2/c16-11-2-1-3-12(14(11)21(22)23)17-8-13-18-19-15(9-4-5-9)20(13)10-6-7-10/h1-3,9-10,17H,4-8H2
InChIKeyPKCICKMLIGDBKE-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.15
Rot. Bonds6

About N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline

N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline (PubChem CID 91650465) has the molecular formula C15H16FN5O2 and a molecular weight of 317.32 g/mol. Its IUPAC name is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline
PubChem CID91650465
Molecular FormulaC15H16FN5O2
Molecular Weight317.32 g/mol
Exact Mass317.13
IUPAC NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H16FN5O2/c16-11-2-1-3-12(14(11)21(22)23)17-8-13-18-19-15(9-4-5-9)20(13)10-6-7-10/h1-3,9-10,17H,4-8H2
InChIKeyPKCICKMLIGDBKE-UHFFFAOYSA-N
XLogP3.15
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline?
The IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline (CID 91650465) is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline?
The canonical SMILES for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline is O=[N+]([O-])c1c(F)cccc1NCc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline?
The InChIKey is PKCICKMLIGDBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2/c16-11-2-1-3-12(14(11)21(22)23)17-8-13-18-19-15(9-4-5-9)20(13)10-6-7-10/h1-3,9-10,17H,4-8H2.
What are the key properties of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline?
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline has a molecular weight of 317.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline is sourced from PubChem (CID 91650465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).