N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

C19H15N7O3S — CID 43987637

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESO=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C19H15N7O3S/c27-18(17-23-22-16-5-3-9-24(16)17)25(11-12-4-1-2-8-20-12)19-21-14-7-6-13(26(28)29)10-15(14)30-19/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyPSMDUMHLNNMVHR-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.98
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (PubChem CID 43987637) has the molecular formula C19H15N7O3S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
PubChem CID43987637
Molecular FormulaC19H15N7O3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESO=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C19H15N7O3S/c27-18(17-23-22-16-5-3-9-24(16)17)25(11-12-4-1-2-8-20-12)19-21-14-7-6-13(26(28)29)10-15(14)30-19/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyPSMDUMHLNNMVHR-UHFFFAOYSA-N
XLogP2.98
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987021
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987301
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987357
3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986453
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055955
3-methoxy-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 43987628
N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 43985956
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055738
2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047291
5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986531
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055938

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (CID 43987637) is N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is O=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The InChIKey is PSMDUMHLNNMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O3S/c27-18(17-23-22-16-5-3-9-24(16)17)25(11-12-4-1-2-8-20-12)19-21-14-7-6-13(26(28)29)10-15(14)30-19/h1-2,4,6-8,10H,3,5,9,11H2.
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is sourced from PubChem (CID 43987637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).