N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide

C13H13N5OS — CID 157017238

IUPACN-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCCn1ccnn1)c1cccc2ncsc12
InChIInChI=1S/C13H13N5OS/c19-13(14-5-2-7-18-8-6-16-17-18)10-3-1-4-11-12(10)20-9-15-11/h1,3-4,6,8-9H,2,5,7H2,(H,14,19)
InChIKeyCKJBYQZNZUYRFP-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.71
Rot. Bonds5

About N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide

N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide (PubChem CID 157017238) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide
PubChem CID157017238
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCCn1ccnn1)c1cccc2ncsc12
InChIInChI=1S/C13H13N5OS/c19-13(14-5-2-7-18-8-6-16-17-18)10-3-1-4-11-12(10)20-9-15-11/h1,3-4,6,8-9H,2,5,7H2,(H,14,19)
InChIKeyCKJBYQZNZUYRFP-UHFFFAOYSA-N
XLogP1.71
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-7-carboxamide;hydrochloride
CID 140822101
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
3-amino-2-methyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 113412348
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
CID 91775896
2-naphthalen-1-yl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 166387441
2,6-dimethoxy-N-[3-(triazol-1-yl)propyl]pyridine-3-carboxamide
CID 91768013
5-hydrazinyl-N-[3-(triazol-1-yl)propyl]pyridine-2-carboxamide
CID 104643052
5-(4-fluoro-3-methoxyphenyl)-N-[3-(triazol-1-yl)propyl]naphthalene-1-carboxamide
CID 172655951
3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 91829405
3-fluoro-2-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 105387292
4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
CID 135103024

Frequently Asked Questions

What is the IUPAC name of N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide (CID 157017238) is N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide is O=C(NCCCn1ccnn1)c1cccc2ncsc12.
What is the InChIKey of N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide?
The InChIKey is CKJBYQZNZUYRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c19-13(14-5-2-7-18-8-6-16-17-18)10-3-1-4-11-12(10)20-9-15-11/h1,3-4,6,8-9H,2,5,7H2,(H,14,19).
What are the key properties of N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide?
N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide has a molecular weight of 287.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 157017238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).