1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile

C13H6ClN5O3 — CID 94938070

IUPAC1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)c([N+](=O)[O-])c2)c1-c1ccco1
InChIInChI=1S/C13H6ClN5O3/c14-9-4-3-8(6-11(9)19(20)21)18-13(10(7-15)16-17-18)12-2-1-5-22-12/h1-6H
InChIKeyUJGGZKKJPKCPNM-UHFFFAOYSA-N
MW315.68 g/mol
LogP2.96
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile

1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile (PubChem CID 94938070) has the molecular formula C13H6ClN5O3 and a molecular weight of 315.68 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
PubChem CID94938070
Molecular FormulaC13H6ClN5O3
Molecular Weight315.68 g/mol
Exact Mass315.02
IUPAC Name1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)c([N+](=O)[O-])c2)c1-c1ccco1
InChIInChI=1S/C13H6ClN5O3/c14-9-4-3-8(6-11(9)19(20)21)18-13(10(7-15)16-17-18)12-2-1-5-22-12/h1-6H
InChIKeyUJGGZKKJPKCPNM-UHFFFAOYSA-N
XLogP2.96
TPSA110.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile (CID 94938070) is 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(Cl)c([N+](=O)[O-])c2)c1-c1ccco1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
The InChIKey is UJGGZKKJPKCPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN5O3/c14-9-4-3-8(6-11(9)19(20)21)18-13(10(7-15)16-17-18)12-2-1-5-22-12/h1-6H.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile?
1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile has a molecular weight of 315.68 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 94938070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).