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

C11H12N6OS — CID 60803899

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1cnc(NC(=O)CCn2cncn2)s1
InChIInChI=1S/C11H12N6OS/c12-4-1-2-9-6-14-11(19-9)16-10(18)3-5-17-8-13-7-15-17/h6-8H,3-5,12H2,(H,14,16,18)
InChIKeyKJDNWIRCMNYBRP-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.07
Rot. Bonds4

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 60803899) 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-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID60803899
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1cnc(NC(=O)CCn2cncn2)s1
InChIInChI=1S/C11H12N6OS/c12-4-1-2-9-6-14-11(19-9)16-10(18)3-5-17-8-13-7-15-17/h6-8H,3-5,12H2,(H,14,16,18)
InChIKeyKJDNWIRCMNYBRP-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-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803072
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 60803559
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 102922451
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,5-dimethylpyrrole-2-carboxamide
CID 60803723
N-(6-bromo-3-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103789384
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 60800501
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 55050505
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 60804255
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 102820796
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47071312

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide (CID 60803899) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide is NCC#Cc1cnc(NC(=O)CCn2cncn2)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is KJDNWIRCMNYBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c12-4-1-2-9-6-14-11(19-9)16-10(18)3-5-17-8-13-7-15-17/h6-8H,3-5,12H2,(H,14,16,18).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-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-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 60803899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).