5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile

C13H12FN5 — CID 138471993

IUPAC5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1nnc2c1CCNC2
InChIInChI=1S/C13H12FN5/c14-11-2-1-9(10(5-11)6-15)8-19-13-3-4-16-7-12(13)17-18-19/h1-2,5,16H,3-4,7-8H2
InChIKeyHACXXRLMIISIBU-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.98
Rot. Bonds2

About 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile

5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile (PubChem CID 138471993) has the molecular formula C13H12FN5 and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile
PubChem CID138471993
Molecular FormulaC13H12FN5
Molecular Weight257.27 g/mol
Exact Mass257.11
IUPAC Name5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1nnc2c1CCNC2
InChIInChI=1S/C13H12FN5/c14-11-2-1-9(10(5-11)6-15)8-19-13-3-4-16-7-12(13)17-18-19/h1-2,5,16H,3-4,7-8H2
InChIKeyHACXXRLMIISIBU-UHFFFAOYSA-N
XLogP0.98
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
CID 58617568
3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride
CID 131733416
2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile
CID 167753234
2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
CID 107119289
2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile
CID 121417637
5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012348
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012450
5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
CID 55170778
5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
CID 91883243
5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012451

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile (CID 138471993) is 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile is N#Cc1cc(F)ccc1Cn1nnc2c1CCNC2.
What is the InChIKey of 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile?
The InChIKey is HACXXRLMIISIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5/c14-11-2-1-9(10(5-11)6-15)8-19-13-3-4-16-7-12(13)17-18-19/h1-2,5,16H,3-4,7-8H2.
What are the key properties of 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile?
5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile has a molecular weight of 257.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 138471993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).