N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

C18H19N5OS — CID 29432434

IUPACN-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESC=CCn1c(SCC(=O)N(CC#N)c2ccccc2)nnc1C1CC1
InChIInChI=1S/C18H19N5OS/c1-2-11-23-17(14-8-9-14)20-21-18(23)25-13-16(24)22(12-10-19)15-6-4-3-5-7-15/h2-7,14H,1,8-9,11-13H2
InChIKeyRASMOFXSURRFFS-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.99
Rot. Bonds8

About N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 29432434) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID29432434
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESC=CCn1c(SCC(=O)N(CC#N)c2ccccc2)nnc1C1CC1
InChIInChI=1S/C18H19N5OS/c1-2-11-23-17(14-8-9-14)20-21-18(23)25-13-16(24)22(12-10-19)15-6-4-3-5-7-15/h2-7,14H,1,8-9,11-13H2
InChIKeyRASMOFXSURRFFS-UHFFFAOYSA-N
XLogP2.99
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31100069
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
N-phenyl-N-prop-2-enyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78812610
N-(2-cyanoethyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 7664618
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31099993
N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8849427
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 55321162
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 55468279
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 24573703

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 29432434) is N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is C=CCn1c(SCC(=O)N(CC#N)c2ccccc2)nnc1C1CC1.
What is the InChIKey of N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is RASMOFXSURRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-2-11-23-17(14-8-9-14)20-21-18(23)25-13-16(24)22(12-10-19)15-6-4-3-5-7-15/h2-7,14H,1,8-9,11-13H2.
What are the key properties of N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 353.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 29432434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).