1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide

C16H20N6O2S — CID 71791928

IUPAC1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide
SMILESCc1ccn(CC(C)NC(=O)c2cn(CC(O)c3cccs3)nn2)n1
InChIInChI=1S/C16H20N6O2S/c1-11-5-6-21(19-11)8-12(2)17-16(24)13-9-22(20-18-13)10-14(23)15-4-3-7-25-15/h3-7,9,12,14,23H,8,10H2,1-2H3,(H,17,24)
InChIKeyYCAGYQFHKFOPTH-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.40
Rot. Bonds7

About 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide

1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide (PubChem CID 71791928) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide
PubChem CID71791928
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide
SMILESCc1ccn(CC(C)NC(=O)c2cn(CC(O)c3cccs3)nn2)n1
InChIInChI=1S/C16H20N6O2S/c1-11-5-6-21(19-11)8-12(2)17-16(24)13-9-22(20-18-13)10-14(23)15-4-3-7-25-15/h3-7,9,12,14,23H,8,10H2,1-2H3,(H,17,24)
InChIKeyYCAGYQFHKFOPTH-UHFFFAOYSA-N
XLogP1.40
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide (CID 71791928) is 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide is Cc1ccn(CC(C)NC(=O)c2cn(CC(O)c3cccs3)nn2)n1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide?
The InChIKey is YCAGYQFHKFOPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-11-5-6-21(19-11)8-12(2)17-16(24)13-9-22(20-18-13)10-14(23)15-4-3-7-25-15/h3-7,9,12,14,23H,8,10H2,1-2H3,(H,17,24).
What are the key properties of 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide?
1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-thiophen-2-ylethyl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 71791928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).