N-(1H-1,2,4-triazol-5-yl)but-2-enamide

C6H8N4O — CID 76981365

IUPACN-(1H-1,2,4-triazol-5-yl)but-2-enamide
SMILESCC=CC(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H8N4O/c1-2-3-5(11)9-6-7-4-8-10-6/h2-4H,1H3,(H2,7,8,9,10,11)
InChIKeyASSCECZBGMEJHV-UHFFFAOYSA-N
MW152.16 g/mol
LogP0.32
Rot. Bonds2

About N-(1H-1,2,4-triazol-5-yl)but-2-enamide

N-(1H-1,2,4-triazol-5-yl)but-2-enamide (PubChem CID 76981365) has the molecular formula C6H8N4O and a molecular weight of 152.16 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)but-2-enamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)but-2-enamide
PubChem CID76981365
Molecular FormulaC6H8N4O
Molecular Weight152.16 g/mol
Exact Mass152.07
IUPAC NameN-(1H-1,2,4-triazol-5-yl)but-2-enamide
SMILESCC=CC(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H8N4O/c1-2-3-5(11)9-6-7-4-8-10-6/h2-4H,1H3,(H2,7,8,9,10,11)
InChIKeyASSCECZBGMEJHV-UHFFFAOYSA-N
XLogP0.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 76873152
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 110488934
(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 2329721
2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 82110523
4-(1H-1,2,4-triazol-5-ylamino)but-3-en-2-one
CID 76763308
N-(1H-1,2,4-triazol-5-yl)butanamide
CID 5020131
(E)-3-methyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
CID 82335526
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
CID 4577270
(E)-2,3-dimethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
CID 122235567
2-methoxy-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 115589055
(2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 30866586
2-methyl-1-(1H-1,2,4-triazol-5-yl)guanidine
CID 146336368

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)but-2-enamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)but-2-enamide (CID 76981365) is N-(1H-1,2,4-triazol-5-yl)but-2-enamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)but-2-enamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)but-2-enamide is CC=CC(=O)Nc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)but-2-enamide?
The InChIKey is ASSCECZBGMEJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O/c1-2-3-5(11)9-6-7-4-8-10-6/h2-4H,1H3,(H2,7,8,9,10,11).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)but-2-enamide?
N-(1H-1,2,4-triazol-5-yl)but-2-enamide has a molecular weight of 152.16 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)but-2-enamide is sourced from PubChem (CID 76981365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).