N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide

C11H14N4O2S — CID 99873642

IUPACN-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide
SMILESCc1ccsc1[C@@H](O)CNC(=O)c1cn(C)nn1
InChIInChI=1S/C11H14N4O2S/c1-7-3-4-18-10(7)9(16)5-12-11(17)8-6-15(2)14-13-8/h3-4,6,9,16H,5H2,1-2H3,(H,12,17)/t9-/m0/s1
InChIKeyKJHJCYKEEYYPGG-VIFPVBQESA-N
MW266.33 g/mol
LogP0.65
Rot. Bonds4

About N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide

N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide (PubChem CID 99873642) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide
PubChem CID99873642
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide
SMILESCc1ccsc1[C@@H](O)CNC(=O)c1cn(C)nn1
InChIInChI=1S/C11H14N4O2S/c1-7-3-4-18-10(7)9(16)5-12-11(17)8-6-15(2)14-13-8/h3-4,6,9,16H,5H2,1-2H3,(H,12,17)/t9-/m0/s1
InChIKeyKJHJCYKEEYYPGG-VIFPVBQESA-N
XLogP0.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide (CID 99873642) is N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide is Cc1ccsc1[C@@H](O)CNC(=O)c1cn(C)nn1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
The InChIKey is KJHJCYKEEYYPGG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7-3-4-18-10(7)9(16)5-12-11(17)8-6-15(2)14-13-8/h3-4,6,9,16H,5H2,1-2H3,(H,12,17)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide has a molecular weight of 266.33 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 99873642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).