N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide

C13H16N4O2S — CID 154583653

IUPACN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(O)CCCc3sccc32)nn1
InChIInChI=1S/C13H16N4O2S/c1-17-7-10(15-16-17)12(18)14-8-13(19)5-2-3-11-9(13)4-6-20-11/h4,6-7,19H,2-3,5,8H2,1H3,(H,14,18)
InChIKeyMOZHTTRUHWWAAX-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.83
Rot. Bonds3

About N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide

N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide (PubChem CID 154583653) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide
PubChem CID154583653
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(O)CCCc3sccc32)nn1
InChIInChI=1S/C13H16N4O2S/c1-17-7-10(15-16-17)12(18)14-8-13(19)5-2-3-11-9(13)4-6-20-11/h4,6-7,19H,2-3,5,8H2,1H3,(H,14,18)
InChIKeyMOZHTTRUHWWAAX-UHFFFAOYSA-N
XLogP0.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-hydroxy-2-phenylethyl)-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 71791911
N-[2-(2-thienyl)ethyl]-1-[(R)-2-(o-fluorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide
CID 100685923
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[1-(thiophen-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
CID 91624242
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 91624247
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
CID 100685754
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
CID 100685764
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
CID 100685774
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
CID 100685784
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 100685932
1-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)triazole-4-carboxamide
CID 111451667
1-[(3-fluorophenyl)methyl]-N-(2-hydroxy-2-thiophen-3-ylethyl)triazole-4-carboxamide
CID 112274894
N-(2,4-difluorobenzyl)-1-(2-hydroxy-2-(thiophen-2-yl)ethyl)-1H-1,2,3-triazole-4-carboxamide
CID 121016691

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide (CID 154583653) is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCC2(O)CCCc3sccc32)nn1.
What is the InChIKey of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide?
The InChIKey is MOZHTTRUHWWAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-17-7-10(15-16-17)12(18)14-8-13(19)5-2-3-11-9(13)4-6-20-11/h4,6-7,19H,2-3,5,8H2,1H3,(H,14,18).
What are the key properties of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide?
N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 154583653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).