N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide

C13H8ClN5O4 — CID 24981106

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8ClN5O4/c14-8-1-2-10(18-7-15-6-16-18)9(5-8)17-13(20)11-3-4-12(23-11)19(21)22/h1-7H,(H,17,20)
InChIKeyMQWKDRAMFCYTAL-UHFFFAOYSA-N
MW333.69 g/mol
LogP2.67
Rot. Bonds4

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 24981106) has the molecular formula C13H8ClN5O4 and a molecular weight of 333.69 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID24981106
Molecular FormulaC13H8ClN5O4
Molecular Weight333.69 g/mol
Exact Mass333.03
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8ClN5O4/c14-8-1-2-10(18-7-15-6-16-18)9(5-8)17-13(20)11-3-4-12(23-11)19(21)22/h1-7H,(H,17,20)
InChIKeyMQWKDRAMFCYTAL-UHFFFAOYSA-N
XLogP2.67
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.69
LogP ≤ 52.67
H-Bond Donors ≤ 51
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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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-methyl-2-furamide
CID 24980893
5-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide
CID 18084470
5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 24981296
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide
CID 16342798
N-((1-(4-chlorophenyl)-1H-tetrazol-5-yl)methyl)-5-nitrofuran-2-carboxamide
CID 16799270
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 43000766
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(2-fluorophenoxy)methyl]furan-2-carboxamide
CID 45902983
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 56030611
[2-[5-Chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 7814019
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852178
[2-[5-Chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879742
N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide
CID 8012336

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 24981106) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is MQWKDRAMFCYTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5O4/c14-8-1-2-10(18-7-15-6-16-18)9(5-8)17-13(20)11-3-4-12(23-11)19(21)22/h1-7H,(H,17,20).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 333.69 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 24981106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).