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

C13H8ClN5O3S — CID 24687832

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H8ClN5O3S/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)
InChIKeyHUFCAJDEYUITEP-UHFFFAOYSA-N
MW349.76 g/mol
LogP3.14
Rot. Bonds4

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

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 24687832) has the molecular formula C13H8ClN5O3S and a molecular weight of 349.76 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide
PubChem CID24687832
Molecular FormulaC13H8ClN5O3S
Molecular Weight349.76 g/mol
Exact Mass349.00
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H8ClN5O3S/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)
InChIKeyHUFCAJDEYUITEP-UHFFFAOYSA-N
XLogP3.14
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide (CID 24687832) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide is O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is HUFCAJDEYUITEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5O3S/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-nitrothiophene-2-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 349.76 g/mol, XLogP of 3.14, 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-nitrothiophene-2-carboxamide is sourced from PubChem (CID 24687832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).