(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone

C12H9FN6O — CID 90727013

IUPAC(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(F)c1Cc1ccccc1
InChIInChI=1S/C12H9FN6O/c13-11-10(8-9-4-2-1-3-5-9)19(17-15-11)12(20)18-7-6-14-16-18/h1-7H,8H2
InChIKeyQPLCCZIXVRRIRW-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.12
Rot. Bonds2

About (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone

(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 90727013) has the molecular formula C12H9FN6O and a molecular weight of 272.24 g/mol. Its IUPAC name is (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID90727013
Molecular FormulaC12H9FN6O
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(F)c1Cc1ccccc1
InChIInChI=1S/C12H9FN6O/c13-11-10(8-9-4-2-1-3-5-9)19(17-15-11)12(20)18-7-6-14-16-18/h1-7H,8H2
InChIKeyQPLCCZIXVRRIRW-UHFFFAOYSA-N
XLogP1.12
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 91052531
(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 90939039
[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 90997707
N-benzyl-N-methyltriazole-1-carboxamide
CID 151801601
(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91424998
[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91188571
[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91083864
(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91031356
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
(3-benzyl-4-phenyl-5-propan-2-ylpyrazol-1-yl)-pyrazol-1-ylmethanone
CID 69383046
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91594442

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone (CID 90727013) is (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc(F)c1Cc1ccccc1.
What is the InChIKey of (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is QPLCCZIXVRRIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6O/c13-11-10(8-9-4-2-1-3-5-9)19(17-15-11)12(20)18-7-6-14-16-18/h1-7H,8H2.
What are the key properties of (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone?
(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 272.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 90727013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).