N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide

C14H10FN5O2 — CID 6733316

IUPACN'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2n[nH]nc2c1)c1cccc(F)c1
InChIInChI=1S/C14H10FN5O2/c15-10-3-1-2-8(6-10)13(21)18-19-14(22)9-4-5-11-12(7-9)17-20-16-11/h1-7H,(H,18,21)(H,19,22)(H,16,17,20)
InChIKeyCPHTZFZUQGUKJJ-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.17
Rot. Bonds2

About N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide

N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide (PubChem CID 6733316) has the molecular formula C14H10FN5O2 and a molecular weight of 299.27 g/mol. Its IUPAC name is N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide
PubChem CID6733316
Molecular FormulaC14H10FN5O2
Molecular Weight299.27 g/mol
Exact Mass299.08
IUPAC NameN'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2n[nH]nc2c1)c1cccc(F)c1
InChIInChI=1S/C14H10FN5O2/c15-10-3-1-2-8(6-10)13(21)18-19-14(22)9-4-5-11-12(7-9)17-20-16-11/h1-7H,(H,18,21)(H,19,22)(H,16,17,20)
InChIKeyCPHTZFZUQGUKJJ-UHFFFAOYSA-N
XLogP1.17
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide?
The IUPAC name of N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide (CID 6733316) is N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide.
What is the SMILES notation for N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide?
The canonical SMILES for N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide is O=C(NNC(=O)c1ccc2n[nH]nc2c1)c1cccc(F)c1.
What is the InChIKey of N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide?
The InChIKey is CPHTZFZUQGUKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O2/c15-10-3-1-2-8(6-10)13(21)18-19-14(22)9-4-5-11-12(7-9)17-20-16-11/h1-7H,(H,18,21)(H,19,22)(H,16,17,20).
What are the key properties of N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide?
N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide has a molecular weight of 299.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluorobenzoyl)-2H-benzotriazole-5-carbohydrazide is sourced from PubChem (CID 6733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).