2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile

C16H11ClFN5 — CID 86281661

IUPAC2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1ccccc1-n1cncn1
InChIInChI=1S/C16H11ClFN5/c17-13-7-11(5-6-14(13)18)22-15(8-19)12-3-1-2-4-16(12)23-10-20-9-21-23/h1-7,9-10,15,22H
InChIKeyGXBCMXHMZIMWFQ-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.74
Rot. Bonds4

About 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile

2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile (PubChem CID 86281661) has the molecular formula C16H11ClFN5 and a molecular weight of 327.75 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile
PubChem CID86281661
Molecular FormulaC16H11ClFN5
Molecular Weight327.75 g/mol
Exact Mass327.07
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1ccccc1-n1cncn1
InChIInChI=1S/C16H11ClFN5/c17-13-7-11(5-6-14(13)18)22-15(8-19)12-3-1-2-4-16(12)23-10-20-9-21-23/h1-7,9-10,15,22H
InChIKeyGXBCMXHMZIMWFQ-UHFFFAOYSA-N
XLogP3.74
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile (CID 86281661) is 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile is N#CC(Nc1ccc(F)c(Cl)c1)c1ccccc1-n1cncn1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile?
The InChIKey is GXBCMXHMZIMWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5/c17-13-7-11(5-6-14(13)18)22-15(8-19)12-3-1-2-4-16(12)23-10-20-9-21-23/h1-7,9-10,15,22H.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile has a molecular weight of 327.75 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-2-[2-(1,2,4-triazol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 86281661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).