but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate

C10H16N4O — CID 167047185

IUPACbut-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate
SMILES[H]/N=C(\OCCC=C)c1ncnn1C(C)C
InChIInChI=1S/C10H16N4O/c1-4-5-6-15-9(11)10-12-7-13-14(10)8(2)3/h4,7-8,11H,1,5-6H2,2-3H3/b11-9-
InChIKeySAUJDXKYHLFEHT-LUAWRHEFSA-N
MW208.26 g/mol
LogP1.78
Rot. Bonds5

About but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate

but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate (PubChem CID 167047185) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate.

Molecular Properties

Compound Namebut-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate
PubChem CID167047185
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Namebut-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate
SMILES[H]/N=C(\OCCC=C)c1ncnn1C(C)C
InChIInChI=1S/C10H16N4O/c1-4-5-6-15-9(11)10-12-7-13-14(10)8(2)3/h4,7-8,11H,1,5-6H2,2-3H3/b11-9-
InChIKeySAUJDXKYHLFEHT-LUAWRHEFSA-N
XLogP1.78
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl 1-methylimidazole-2-carboximidate
CID 167047156
1-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole
CID 115011837
2-amino-1-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-one
CID 84768773
prop-2-enyl 1-methylimidazole-2-carboximidate
CID 167047168
(Z)-2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)prop-2-en-1-amine
CID 103392253
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
2-chloro-6-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzenecarboximidamide
CID 114323489
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid
CID 126978964
5-ethoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 105107928
ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79318323

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate?
The IUPAC name of but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate (CID 167047185) is but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate.
What is the SMILES notation for but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate?
The canonical SMILES for but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate is [H]/N=C(\OCCC=C)c1ncnn1C(C)C.
What is the InChIKey of but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate?
The InChIKey is SAUJDXKYHLFEHT-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H16N4O/c1-4-5-6-15-9(11)10-12-7-13-14(10)8(2)3/h4,7-8,11H,1,5-6H2,2-3H3/b11-9-.
What are the key properties of but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate?
but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate has a molecular weight of 208.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate is sourced from PubChem (CID 167047185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).