2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile

C11H10FN5 — CID 107936204

IUPAC2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cc(CNCc2ncn[nH]2)ccc1F
InChIInChI=1S/C11H10FN5/c12-10-2-1-8(3-9(10)4-13)5-14-6-11-15-7-16-17-11/h1-3,7,14H,5-6H2,(H,15,16,17)
InChIKeyMYUCJOWXXNMIBN-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.11
Rot. Bonds4

About 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile

2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile (PubChem CID 107936204) has the molecular formula C11H10FN5 and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile
PubChem CID107936204
Molecular FormulaC11H10FN5
Molecular Weight231.23 g/mol
Exact Mass231.09
IUPAC Name2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cc(CNCc2ncn[nH]2)ccc1F
InChIInChI=1S/C11H10FN5/c12-10-2-1-8(3-9(10)4-13)5-14-6-11-15-7-16-17-11/h1-3,7,14H,5-6H2,(H,15,16,17)
InChIKeyMYUCJOWXXNMIBN-UHFFFAOYSA-N
XLogP1.11
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
2-fluoro-5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]benzonitrile
CID 107880215
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
1-(1,3-benzodioxol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885398
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile (CID 107936204) is 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile is N#Cc1cc(CNCc2ncn[nH]2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile?
The InChIKey is MYUCJOWXXNMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5/c12-10-2-1-8(3-9(10)4-13)5-14-6-11-15-7-16-17-11/h1-3,7,14H,5-6H2,(H,15,16,17).
What are the key properties of 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile?
2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile has a molecular weight of 231.23 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 107936204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).