N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide

C18H25N5O — CID 123841338

IUPACN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)NC(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C18H25N5O/c1-3-13(2)17(24)20-16(14-7-5-4-6-8-14)15-11-23(22-21-15)18(12-19)9-10-18/h3,11,14,16H,4-10H2,1-2H3,(H,20,24)
InChIKeyVTNPWQPPQVADHF-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.99
Rot. Bonds5

About N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide

N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide (PubChem CID 123841338) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide.

Molecular Properties

Compound NameN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide
PubChem CID123841338
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC NameN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)NC(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C18H25N5O/c1-3-13(2)17(24)20-16(14-7-5-4-6-8-14)15-11-23(22-21-15)18(12-19)9-10-18/h3,11,14,16H,4-10H2,1-2H3,(H,20,24)
InChIKeyVTNPWQPPQVADHF-UHFFFAOYSA-N
XLogP2.99
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide?
The IUPAC name of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide (CID 123841338) is N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide.
What is the SMILES notation for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide?
The canonical SMILES for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide is CC=C(C)C(=O)NC(c1cn(C2(C#N)CC2)nn1)C1CCCCC1.
What is the InChIKey of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide?
The InChIKey is VTNPWQPPQVADHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-3-13(2)17(24)20-16(14-7-5-4-6-8-14)15-11-23(22-21-15)18(12-19)9-10-18/h3,11,14,16H,4-10H2,1-2H3,(H,20,24).
What are the key properties of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide?
N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide has a molecular weight of 327.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbut-2-enamide is sourced from PubChem (CID 123841338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).