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

C7H8N4O — CID 103846656

IUPACN-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
SMILESC#CC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C7H8N4O/c1-3-6(12)10-5(2)7-8-4-9-11-7/h1,4-5H,2H3,(H,10,12)(H,8,9,11)
InChIKeyVCAPWQOFRHSDJH-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.38
Rot. Bonds2

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

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide (PubChem CID 103846656) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
PubChem CID103846656
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
SMILESC#CC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C7H8N4O/c1-3-6(12)10-5(2)7-8-4-9-11-7/h1,4-5H,2H3,(H,10,12)(H,8,9,11)
InChIKeyVCAPWQOFRHSDJH-UHFFFAOYSA-N
XLogP-0.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.38
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]but-2-ynamide
CID 106741649
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
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-1-carboxamide
CID 103912454
(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
3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282499
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
2-(carbamoylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725995
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 130162767

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide (CID 103846656) is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide is C#CC(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide?
The InChIKey is VCAPWQOFRHSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-3-6(12)10-5(2)7-8-4-9-11-7/h1,4-5H,2H3,(H,10,12)(H,8,9,11).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide?
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide has a molecular weight of 164.17 g/mol, XLogP of -0.38, 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]prop-2-ynamide is sourced from PubChem (CID 103846656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).