N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide

C14H11FN4O — CID 168654618

IUPACN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC=O
InChIInChI=1S/C14H11FN4O/c1-9-6-13-14(7-12(9)16-8-20)18-19(17-13)11-4-2-10(15)3-5-11/h2-8H,1H3,(H,16,20)
InChIKeyGMFJPHZKHGKNSS-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.44
Rot. Bonds3

About N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide

N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide (PubChem CID 168654618) has the molecular formula C14H11FN4O and a molecular weight of 270.27 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide
PubChem CID168654618
Molecular FormulaC14H11FN4O
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC NameN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC=O
InChIInChI=1S/C14H11FN4O/c1-9-6-13-14(7-12(9)16-8-20)18-19(17-13)11-4-2-10(15)3-5-11/h2-8H,1H3,(H,16,20)
InChIKeyGMFJPHZKHGKNSS-UHFFFAOYSA-N
XLogP2.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide?
The IUPAC name of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide (CID 168654618) is N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide is Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC=O.
What is the InChIKey of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide?
The InChIKey is GMFJPHZKHGKNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O/c1-9-6-13-14(7-12(9)16-8-20)18-19(17-13)11-4-2-10(15)3-5-11/h2-8H,1H3,(H,16,20).
What are the key properties of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide?
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide has a molecular weight of 270.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide is sourced from PubChem (CID 168654618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).