N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine

C11H7ClN6O2S — CID 15485699

IUPACN-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2n[nH]c(-c3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C11H7ClN6O2S/c12-7-3-1-6(2-4-7)9-14-10(17-16-9)15-11-13-5-8(21-11)18(19)20/h1-5H,(H2,13,14,15,16,17)
InChIKeyOGEIUJDVYCQVBJ-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.23
Rot. Bonds4

About N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine

N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 15485699) has the molecular formula C11H7ClN6O2S and a molecular weight of 322.74 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine
PubChem CID15485699
Molecular FormulaC11H7ClN6O2S
Molecular Weight322.74 g/mol
Exact Mass322.00
IUPAC NameN-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2n[nH]c(-c3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C11H7ClN6O2S/c12-7-3-1-6(2-4-7)9-14-10(17-16-9)15-11-13-5-8(21-11)18(19)20/h1-5H,(H2,13,14,15,16,17)
InChIKeyOGEIUJDVYCQVBJ-UHFFFAOYSA-N
XLogP3.23
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine (CID 15485699) is N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(Nc2n[nH]c(-c3ccc(Cl)cc3)n2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is OGEIUJDVYCQVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6O2S/c12-7-3-1-6(2-4-7)9-14-10(17-16-9)15-11-13-5-8(21-11)18(19)20/h1-5H,(H2,13,14,15,16,17).
What are the key properties of N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine?
N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 322.74 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 15485699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).