3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide

C13H22N4O2S — CID 24649397

IUPAC3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)OCCSc1nnc(C2CC2)n1CCC(N)=O
InChIInChI=1S/C13H22N4O2S/c1-9(2)19-7-8-20-13-16-15-12(10-3-4-10)17(13)6-5-11(14)18/h9-10H,3-8H2,1-2H3,(H2,14,18)
InChIKeyPARDYQSRXYLJAX-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.55
Rot. Bonds9

About 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide

3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 24649397) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
PubChem CID24649397
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)OCCSc1nnc(C2CC2)n1CCC(N)=O
InChIInChI=1S/C13H22N4O2S/c1-9(2)19-7-8-20-13-16-15-12(10-3-4-10)17(13)6-5-11(14)18/h9-10H,3-8H2,1-2H3,(H2,14,18)
InChIKeyPARDYQSRXYLJAX-UHFFFAOYSA-N
XLogP1.55
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 31040173
3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528202
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
3-[3-cyclopropyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46510944
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040236
3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 47068580
3-[3-cyclopropyl-5-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55541806
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919467
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041641
3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649394
3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 24649406

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide (CID 24649397) is 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide is CC(C)OCCSc1nnc(C2CC2)n1CCC(N)=O.
What is the InChIKey of 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is PARDYQSRXYLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)19-7-8-20-13-16-15-12(10-3-4-10)17(13)6-5-11(14)18/h9-10H,3-8H2,1-2H3,(H2,14,18).
What are the key properties of 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide?
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 298.41 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24649397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).