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

C14H22N4OS — CID 47096176

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC)nnc1C1CC1
InChIInChI=1S/C14H22N4OS/c1-4-9-18-13(11-7-8-11)15-16-14(18)20-10-12(19)17(5-2)6-3/h4,11H,1,5-10H2,2-3H3
InChIKeyRJRZOUWYYAZSOL-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.30
Rot. Bonds8

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 47096176) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID47096176
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC)nnc1C1CC1
InChIInChI=1S/C14H22N4OS/c1-4-9-18-13(11-7-8-11)15-16-14(18)20-10-12(19)17(5-2)6-3/h4,11H,1,5-10H2,2-3H3
InChIKeyRJRZOUWYYAZSOL-UHFFFAOYSA-N
XLogP2.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 24573707
N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 29432434
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 937719
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
N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 29385398
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2603013

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide (CID 47096176) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide is C=CCn1c(SCC(=O)N(CC)CC)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is RJRZOUWYYAZSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-4-9-18-13(11-7-8-11)15-16-14(18)20-10-12(19)17(5-2)6-3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 294.42 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 47096176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).