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

C10H8FN5 — CID 63672576

IUPAC5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H8FN5/c11-8-1-2-9(7(3-8)4-12)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyDZRGMLQWEZGFOZ-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.43
Rot. Bonds3

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

5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (PubChem CID 63672576) has the molecular formula C10H8FN5 and a molecular weight of 217.21 g/mol. Its IUPAC name is 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
PubChem CID63672576
Molecular FormulaC10H8FN5
Molecular Weight217.21 g/mol
Exact Mass217.08
IUPAC Name5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H8FN5/c11-8-1-2-9(7(3-8)4-12)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyDZRGMLQWEZGFOZ-UHFFFAOYSA-N
XLogP1.43
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 107931259
4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64546694
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 82808948
4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 81302773
5-fluoro-2-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 63674295
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile
CID 107936204
5-fluoro-2-[(5-methylpyrazin-2-yl)methylamino]benzonitrile
CID 63673297
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
3,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine
CID 112675660

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (CID 63672576) is 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is N#Cc1cc(F)ccc1NCc1ncn[nH]1.
What is the InChIKey of 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The InChIKey is DZRGMLQWEZGFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5/c11-8-1-2-9(7(3-8)4-12)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16).
What are the key properties of 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile has a molecular weight of 217.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 63672576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).