N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C20H15N5OS — CID 55729990

IUPACN-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccn2)n1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C20H15N5OS/c26-19(23-20-22-18(24-25-20)15-7-3-4-10-21-15)16-11-13-9-8-12-5-1-2-6-14(12)17(13)27-16/h1-7,10-11H,8-9H2,(H2,22,23,24,25,26)
InChIKeyJNHWMPRQEFVDNM-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.95
Rot. Bonds3

About N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 55729990) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID55729990
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC NameN-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccn2)n1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C20H15N5OS/c26-19(23-20-22-18(24-25-20)15-7-3-4-10-21-15)16-11-13-9-8-12-5-1-2-6-14(12)17(13)27-16/h1-7,10-11H,8-9H2,(H2,22,23,24,25,26)
InChIKeyJNHWMPRQEFVDNM-UHFFFAOYSA-N
XLogP3.95
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 55729990) is N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(Nc1n[nH]c(-c2ccccn2)n1)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is JNHWMPRQEFVDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c26-19(23-20-22-18(24-25-20)15-7-3-4-10-21-15)16-11-13-9-8-12-5-1-2-6-14(12)17(13)27-16/h1-7,10-11H,8-9H2,(H2,22,23,24,25,26).
What are the key properties of N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 55729990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).