N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide

C12H13N5O2S — CID 60803847

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
SMILESO=C(CCn1ccnn1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H13N5O2S/c18-8-2-1-3-10-9-13-12(20-10)15-11(19)4-6-17-7-5-14-16-17/h5,7,9,18H,2,4,6,8H2,(H,13,15,19)
InChIKeyZUAGOUSFZDDYFA-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.50
Rot. Bonds5

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide (PubChem CID 60803847) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
PubChem CID60803847
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
SMILESO=C(CCn1ccnn1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H13N5O2S/c18-8-2-1-3-10-9-13-12(20-10)15-11(19)4-6-17-7-5-14-16-17/h5,7,9,18H,2,4,6,8H2,(H,13,15,19)
InChIKeyZUAGOUSFZDDYFA-UHFFFAOYSA-N
XLogP0.50
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide (CID 60803847) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide is O=C(CCn1ccnn1)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
The InChIKey is ZUAGOUSFZDDYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c18-8-2-1-3-10-9-13-12(20-10)15-11(19)4-6-17-7-5-14-16-17/h5,7,9,18H,2,4,6,8H2,(H,13,15,19).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide has a molecular weight of 291.34 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 60803847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).