2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile

C10H6F2N4 — CID 82222595

IUPAC2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nncc1-c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2N4/c11-8-2-1-7(5-9(8)12)10-6-14-15-16(10)4-3-13/h1-2,5-6H,4H2
InChIKeyVHQYVUHYDOJMJY-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.75
Rot. Bonds2

About 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile

2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile (PubChem CID 82222595) has the molecular formula C10H6F2N4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile
PubChem CID82222595
Molecular FormulaC10H6F2N4
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nncc1-c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2N4/c11-8-2-1-7(5-9(8)12)10-6-14-15-16(10)4-3-13/h1-2,5-6H,4H2
InChIKeyVHQYVUHYDOJMJY-UHFFFAOYSA-N
XLogP1.75
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(3,4-difluorophenyl)triazol-1-yl]propan-1-amine
CID 82222589
[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 82222603
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
CID 82222559
1-[2-fluoro-5-(3-methyltriazol-4-yl)phenyl]-N-methylmethanamine
CID 114689798
2-[5-(4-fluorophenyl)triazol-1-yl]ethanol
CID 82222076
6-(3,4-difluorophenyl)pyridine-3-carbonitrile
CID 82113723
5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole
CID 84759999
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
2-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]acetonitrile
CID 171366779
3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
CID 82222010
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid
CID 82222561
4-[4-(3-cyclopentyltriazol-4-yl)phenyl]-3-fluorobenzonitrile
CID 129017840

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile (CID 82222595) is 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile is N#CCn1nncc1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile?
The InChIKey is VHQYVUHYDOJMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4/c11-8-2-1-7(5-9(8)12)10-6-14-15-16(10)4-3-13/h1-2,5-6H,4H2.
What are the key properties of 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile?
2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile has a molecular weight of 220.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82222595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).