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

C19H15ClN6OS — CID 43987301

About 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

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 (PubChem CID 43987301) has the molecular formula C19H15ClN6OS and a molecular weight of 410.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 43987301
• Molecular Formula: C19H15ClN6OS
• Molecular Weight: 410.89 g/mol
• Exact Mass: 410.07
• IUPAC Name: 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
• SMILES: O=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C19H15ClN6OS/c20-13-6-3-7-14-16(13)22-19(28-14)26(11-12-5-1-2-9-21-12)18(27)17-24-23-15-8-4-10-25(15)17/h1-3,5-7,9H,4,8,10-11H2
• InChIKey: LMRZSNRYOBRDEG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.89
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1.

What is the InChIKey of 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?

The InChIKey is LMRZSNRYOBRDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6OS/c20-13-6-3-7-14-16(13)22-19(28-14)26(11-12-5-1-2-9-21-12)18(27)17-24-23-15-8-4-10-25(15)17/h1-3,5-7,9H,4,8,10-11H2.

What are the key properties of 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?

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 has a molecular weight of 410.89 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 43987301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).