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

C11H12N6OS — CID 60804076

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
SMILESNCC#Cc1cnc(NC(=O)CCn2ccnn2)s1
InChIInChI=1S/C11H12N6OS/c12-4-1-2-9-8-13-11(19-9)15-10(18)3-6-17-7-5-14-16-17/h5,7-8H,3-4,6,12H2,(H,13,15,18)
InChIKeyXWVLVEGGCJWPAX-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.07
Rot. Bonds4

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide (PubChem CID 60804076) has the molecular formula C11H12N6OS and a molecular weight of 276.33 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
PubChem CID60804076
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
SMILESNCC#Cc1cnc(NC(=O)CCn2ccnn2)s1
InChIInChI=1S/C11H12N6OS/c12-4-1-2-9-8-13-11(19-9)15-10(18)3-6-17-7-5-14-16-17/h5,7-8H,3-4,6,12H2,(H,13,15,18)
InChIKeyXWVLVEGGCJWPAX-UHFFFAOYSA-N
XLogP0.07
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethynyl-1,3-thiazol-2-yl)-2-imidazol-1-ylacetamide
CID 140134875
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-pyrazol-1-ylpropanamide
CID 54922439
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
CID 54923762
N-(5-bromo-1,3-thiazol-2-yl)-3-(triazol-1-yl)propanamide
CID 60784810
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
CID 60801687
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
CID 60802820
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)acetamide
CID 60802869
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
CID 60803218
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide
CID 60803847
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803899
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 62053809
1-(2-aminoethyl)-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
CID 65947819

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide (CID 60804076) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide is NCC#Cc1cnc(NC(=O)CCn2ccnn2)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
The InChIKey is XWVLVEGGCJWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c12-4-1-2-9-8-13-11(19-9)15-10(18)3-6-17-7-5-14-16-17/h5,7-8H,3-4,6,12H2,(H,13,15,18).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide has a molecular weight of 276.33 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 60804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).