N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide

C14H18N4O4S — CID 121016692

IUPACN-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCC1COCCO1)c1cn(CC(O)c2cccs2)nn1
InChIInChI=1S/C14H18N4O4S/c19-12(13-2-1-5-23-13)8-18-7-11(16-17-18)14(20)15-6-10-9-21-3-4-22-10/h1-2,5,7,10,12,19H,3-4,6,8-9H2,(H,15,20)
InChIKeyQKJFGNCDJPQHFW-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.22
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide

N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide (PubChem CID 121016692) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide
PubChem CID121016692
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCC1COCCO1)c1cn(CC(O)c2cccs2)nn1
InChIInChI=1S/C14H18N4O4S/c19-12(13-2-1-5-23-13)8-18-7-11(16-17-18)14(20)15-6-10-9-21-3-4-22-10/h1-2,5,7,10,12,19H,3-4,6,8-9H2,(H,15,20)
InChIKeyQKJFGNCDJPQHFW-UHFFFAOYSA-N
XLogP0.22
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide (CID 121016692) is N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide is O=C(NCC1COCCO1)c1cn(CC(O)c2cccs2)nn1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
The InChIKey is QKJFGNCDJPQHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c19-12(13-2-1-5-23-13)8-18-7-11(16-17-18)14(20)15-6-10-9-21-3-4-22-10/h1-2,5,7,10,12,19H,3-4,6,8-9H2,(H,15,20).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-1-(2-hydroxy-2-thiophen-2-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 121016692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).