N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide

C12H16N4O2S — CID 111441297

IUPACN-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCC(O)c1ccsc1
InChIInChI=1S/C12H16N4O2S/c17-11(10-3-5-19-7-10)6-14-12(18)2-1-4-16-9-13-8-15-16/h3,5,7-9,11,17H,1-2,4,6H2,(H,14,18)
InChIKeyKPIFBLNQPUZSDI-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.97
Rot. Bonds7

About N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide

N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 111441297) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID111441297
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCC(O)c1ccsc1
InChIInChI=1S/C12H16N4O2S/c17-11(10-3-5-19-7-10)6-14-12(18)2-1-4-16-9-13-8-15-16/h3,5,7-9,11,17H,1-2,4,6H2,(H,14,18)
InChIKeyKPIFBLNQPUZSDI-UHFFFAOYSA-N
XLogP0.97
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 111115691
3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434930
3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434922
6-acetamido-N-(2-hydroxy-2-thiophen-3-ylethyl)hexanamide
CID 103771643
3-(benzimidazol-1-yl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]propanamide
CID 97084541
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)acetamide
CID 103812170
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 111120044
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(triazol-1-yl)acetamide
CID 113258739
N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide (CID 111441297) is N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)NCC(O)c1ccsc1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is KPIFBLNQPUZSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c17-11(10-3-5-19-7-10)6-14-12(18)2-1-4-16-9-13-8-15-16/h3,5,7-9,11,17H,1-2,4,6H2,(H,14,18).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 280.35 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 111441297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).