2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

C13H20N6OS — CID 72918314

IUPAC2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESCC(C)c1nccn1C(C)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C13H20N6OS/c1-9(2)12-14-4-6-19(12)10(3)13(20)15-5-7-21-11-8-16-18-17-11/h4,6,8-10H,5,7H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyCGWSCQANULESFV-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.59
Rot. Bonds7

About 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (PubChem CID 72918314) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
PubChem CID72918314
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESCC(C)c1nccn1C(C)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C13H20N6OS/c1-9(2)12-14-4-6-19(12)10(3)13(20)15-5-7-21-11-8-16-18-17-11/h4,6,8-10H,5,7H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyCGWSCQANULESFV-UHFFFAOYSA-N
XLogP1.59
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide
CID 126436301
(2S)-2-(2-propan-2-ylimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 97190344
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72913970
2-(2-propan-2-ylimidazol-1-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122560829
N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72890918
(2S)-2-(2-propan-2-ylimidazol-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
CID 97279364
N-[2-(4-fluorophenyl)sulfonylethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72841981
N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72837875
(2R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 97194945
2-(2-propan-2-ylimidazol-1-yl)-N-(2-propan-2-yltriazol-4-yl)propanamide
CID 156585598
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72935543
N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72934835

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (CID 72918314) is 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is CC(C)c1nccn1C(C)C(=O)NCCSc1cn[nH]n1.
What is the InChIKey of 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The InChIKey is CGWSCQANULESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-9(2)12-14-4-6-19(12)10(3)13(20)15-5-7-21-11-8-16-18-17-11/h4,6,8-10H,5,7H2,1-3H3,(H,15,20)(H,16,17,18).
What are the key properties of 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide has a molecular weight of 308.41 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 72918314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).