3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide

C17H22N4O2S — CID 31040173

IUPAC3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(OCCSc2nnc(C3CC3)n2CCC(N)=O)c1
InChIInChI=1S/C17H22N4O2S/c1-12-3-2-4-14(11-12)23-9-10-24-17-20-19-16(13-5-6-13)21(17)8-7-15(18)22/h2-4,11,13H,5-10H2,1H3,(H2,18,22)
InChIKeyVWWFGQXGPOWAGX-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.51
Rot. Bonds9

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

3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide (PubChem CID 31040173) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
PubChem CID31040173
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(OCCSc2nnc(C3CC3)n2CCC(N)=O)c1
InChIInChI=1S/C17H22N4O2S/c1-12-3-2-4-14(11-12)23-9-10-24-17-20-19-16(13-5-6-13)21(17)8-7-15(18)22/h2-4,11,13H,5-10H2,1H3,(H2,18,22)
InChIKeyVWWFGQXGPOWAGX-UHFFFAOYSA-N
XLogP2.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.51
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-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397
3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 51237315
3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649394
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774267
3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 21373909
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
3-[3-cyclopropyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041207
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040281
3-cyclopropyl-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 18224956
3-[3-cyclopropyl-5-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24621263
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide (CID 31040173) is 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide is Cc1cccc(OCCSc2nnc(C3CC3)n2CCC(N)=O)c1.
What is the InChIKey of 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The InChIKey is VWWFGQXGPOWAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-3-2-4-14(11-12)23-9-10-24-17-20-19-16(13-5-6-13)21(17)8-7-15(18)22/h2-4,11,13H,5-10H2,1H3,(H2,18,22).
What are the key properties of 3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide has a molecular weight of 346.46 g/mol, XLogP of 2.51, 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-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 31040173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).