N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide

C14H14N6O3S — CID 118722908

IUPACN-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCCCn1cnc([N+](=O)[O-])n1)c1nc2ccccc2s1
InChIInChI=1S/C14H14N6O3S/c21-12(13-17-10-5-1-2-6-11(10)24-13)15-7-3-4-8-19-9-16-14(18-19)20(22)23/h1-2,5-6,9H,3-4,7-8H2,(H,15,21)
InChIKeyGPUWDIMZJWMPME-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.01
Rot. Bonds7

About N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide

N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 118722908) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide
PubChem CID118722908
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC NameN-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCCCn1cnc([N+](=O)[O-])n1)c1nc2ccccc2s1
InChIInChI=1S/C14H14N6O3S/c21-12(13-17-10-5-1-2-6-11(10)24-13)15-7-3-4-8-19-9-16-14(18-19)20(22)23/h1-2,5-6,9H,3-4,7-8H2,(H,15,21)
InChIKeyGPUWDIMZJWMPME-UHFFFAOYSA-N
XLogP2.01
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.01
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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Related Compounds

N-[3-(thiophene-2-carbonylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 30370193
N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzothiazole-2-carboxamide
CID 71808130
N-[2-(pyrazine-2-carbonylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 30370261
N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-benzothiazole-2-carboxamide
CID 71724918
1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19271612
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
CID 121033824
2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine
CID 61387905
N'-(2-chloroacetyl)-1,3-benzothiazole-2-carbohydrazide
CID 166414706
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 60912197
N-[2-[4-[(4-carbamoyl-1-methylpiperidin-4-yl)-methylidene-oxo-λ6-sulfanyl]phenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide
CID 142895757
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide (CID 118722908) is N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide is O=C(NCCCCn1cnc([N+](=O)[O-])n1)c1nc2ccccc2s1.
What is the InChIKey of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is GPUWDIMZJWMPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S/c21-12(13-17-10-5-1-2-6-11(10)24-13)15-7-3-4-8-19-9-16-14(18-19)20(22)23/h1-2,5-6,9H,3-4,7-8H2,(H,15,21).
What are the key properties of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide?
N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 346.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 118722908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).