6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine

C12H11ClN6O2S — CID 71547726

IUPAC6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ncn(CCCNc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C12H11ClN6O2S/c13-8-2-3-9-10(6-8)22-12(16-9)14-4-1-5-18-7-15-11(17-18)19(20)21/h2-3,6-7H,1,4-5H2,(H,14,16)
InChIKeyPEBHVJGNEMQLKY-UHFFFAOYSA-N
MW338.78 g/mol
LogP2.95
Rot. Bonds6

About 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine

6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine (PubChem CID 71547726) has the molecular formula C12H11ClN6O2S and a molecular weight of 338.78 g/mol. Its IUPAC name is 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine
PubChem CID71547726
Molecular FormulaC12H11ClN6O2S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Name6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ncn(CCCNc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C12H11ClN6O2S/c13-8-2-3-9-10(6-8)22-12(16-9)14-4-1-5-18-7-15-11(17-18)19(20)21/h2-3,6-7H,1,4-5H2,(H,14,16)
InChIKeyPEBHVJGNEMQLKY-UHFFFAOYSA-N
XLogP2.95
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine (CID 71547726) is 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ncn(CCCNc2nc3ccc(Cl)cc3s2)n1.
What is the InChIKey of 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine?
The InChIKey is PEBHVJGNEMQLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O2S/c13-8-2-3-9-10(6-8)22-12(16-9)14-4-1-5-18-7-15-11(17-18)19(20)21/h2-3,6-7H,1,4-5H2,(H,14,16).
What are the key properties of 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine?
6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine has a molecular weight of 338.78 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71547726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).