N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide

C8H10N4O — CID 106741649

IUPACN-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H10N4O/c1-3-4-7(13)11-6(2)8-9-5-10-12-8/h5-6H,1-2H3,(H,11,13)(H,9,10,12)
InChIKeyYYPPPWNXTDOECA-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.01
Rot. Bonds2

About N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide (PubChem CID 106741649) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide
PubChem CID106741649
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H10N4O/c1-3-4-7(13)11-6(2)8-9-5-10-12-8/h5-6H,1-2H3,(H,11,13)(H,9,10,12)
InChIKeyYYPPPWNXTDOECA-UHFFFAOYSA-N
XLogP0.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282578
3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282499
(2R)-2-amino-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282665
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
2-(carbamoylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725995
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 130162767
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide (CID 106741649) is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide is CC#CC(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide?
The InChIKey is YYPPPWNXTDOECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-3-4-7(13)11-6(2)8-9-5-10-12-8/h5-6H,1-2H3,(H,11,13)(H,9,10,12).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide?
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide has a molecular weight of 178.19 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide is sourced from PubChem (CID 106741649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).