3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile

C15H12ClN5O — CID 71861347

IUPAC3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C15H12ClN5O/c16-11-4-1-3-10(9-17)14(11)18-7-6-13-19-15(21-20-13)12-5-2-8-22-12/h1-5,8,18H,6-7H2,(H,19,20,21)
InChIKeyWVXZXLCODCVIPJ-UHFFFAOYSA-N
MW313.75 g/mol
LogP3.24
Rot. Bonds5

About 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile

3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile (PubChem CID 71861347) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile
PubChem CID71861347
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C15H12ClN5O/c16-11-4-1-3-10(9-17)14(11)18-7-6-13-19-15(21-20-13)12-5-2-8-22-12/h1-5,8,18H,6-7H2,(H,19,20,21)
InChIKeyWVXZXLCODCVIPJ-UHFFFAOYSA-N
XLogP3.24
TPSA90.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile (CID 71861347) is 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile is N#Cc1cccc(Cl)c1NCCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile?
The InChIKey is WVXZXLCODCVIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-11-4-1-3-10(9-17)14(11)18-7-6-13-19-15(21-20-13)12-5-2-8-22-12/h1-5,8,18H,6-7H2,(H,19,20,21).
What are the key properties of 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile?
3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile has a molecular weight of 313.75 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile is sourced from PubChem (CID 71861347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).