N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C23H20N4OS — CID 47058687

IUPACN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(NCc1cccc(Cn2cncn2)c1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C23H20N4OS/c28-23(21-11-19-9-8-18-6-1-2-7-20(18)22(19)29-21)25-12-16-4-3-5-17(10-16)13-27-15-24-14-26-27/h1-7,10-11,14-15H,8-9,12-13H2,(H,25,28)
InChIKeyZTSQMPJTZQAGFR-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.08
Rot. Bonds5

About N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 47058687) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID47058687
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(NCc1cccc(Cn2cncn2)c1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C23H20N4OS/c28-23(21-11-19-9-8-18-6-1-2-7-20(18)22(19)29-21)25-12-16-4-3-5-17(10-16)13-27-15-24-14-26-27/h1-7,10-11,14-15H,8-9,12-13H2,(H,25,28)
InChIKeyZTSQMPJTZQAGFR-UHFFFAOYSA-N
XLogP4.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide with MolForge

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Related Compounds

N-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9467826
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55751519
2-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 56815944
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
1-acetamido-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 55972310
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55863137
3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 55751578
3-methyl-3-phenyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboxamide
CID 75463933

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 47058687) is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(NCc1cccc(Cn2cncn2)c1)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is ZTSQMPJTZQAGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c28-23(21-11-19-9-8-18-6-1-2-7-20(18)22(19)29-21)25-12-16-4-3-5-17(10-16)13-27-15-24-14-26-27/h1-7,10-11,14-15H,8-9,12-13H2,(H,25,28).
What are the key properties of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 47058687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).