5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C16H18N4S — CID 162670209

IUPAC5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc2ccsc2c1
InChIInChI=1S/C16H18N4S/c1-19-16(13-5-4-12-6-9-21-14(12)10-13)17-15(18-19)11-20-7-2-3-8-20/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyDNGGYSFOGCEZTC-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.29
Rot. Bonds3

About 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 162670209) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID162670209
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc2ccsc2c1
InChIInChI=1S/C16H18N4S/c1-19-16(13-5-4-12-6-9-21-14(12)10-13)17-15(18-19)11-20-7-2-3-8-20/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyDNGGYSFOGCEZTC-UHFFFAOYSA-N
XLogP3.29
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Chloro-1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 162674577
3-(1-Benzothiophen-2-yl)-4-benzyl-5-benzylsulfanyl-1,2,4-triazole
CID 44446023
3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134788475
5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70274125
5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-3-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70276112
5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70276142
5-[2-[4-[[3-(1,1-difluoro-2-thiophen-3-ylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70276208
5-[2-[4-[[3-(1,1-difluoro-2-thiophen-2-ylethyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70277099
5-[2-[4-[[5-butyl-3-(1,1-difluoro-2-thiophen-2-ylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70277608
3-Bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazole
CID 117911913
7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 123278834
3-(1-Benzothiophen-3-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19723410

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 162670209) is 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc2ccsc2c1.
What is the InChIKey of 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is DNGGYSFOGCEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-19-16(13-5-4-12-6-9-21-14(12)10-13)17-15(18-19)11-20-7-2-3-8-20/h4-6,9-10H,2-3,7-8,11H2,1H3.
What are the key properties of 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 298.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-6-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 162670209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).