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

C16H19ClN4O2S — CID 18146989

IUPAC3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCCOc2cccc(Cl)c2)n1C1CC1
InChIInChI=1S/C16H19ClN4O2S/c17-11-2-1-3-13(10-11)23-8-9-24-16-20-19-15(7-6-14(18)22)21(16)12-4-5-12/h1-3,10,12H,4-9H2,(H2,18,22)
InChIKeyLOGYLNBXSWWCRQ-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.86
Rot. Bonds9

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

3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 18146989) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
PubChem CID18146989
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCCOc2cccc(Cl)c2)n1C1CC1
InChIInChI=1S/C16H19ClN4O2S/c17-11-2-1-3-13(10-11)23-8-9-24-16-20-19-15(7-6-14(18)22)21(16)12-4-5-12/h1-3,10,12H,4-9H2,(H2,18,22)
InChIKeyLOGYLNBXSWWCRQ-UHFFFAOYSA-N
XLogP2.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.86
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-chlorophenoxy)propanamide
CID 23512799
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 7755001
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31651123
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 38462153
3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 31040173
3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18166824
[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 99841854
6,8-dichloro-3-[2-(3-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 29180084
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 47094897
4-cyclopropyl-3-[2-(3-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 55665056
N-[2-(3-chlorophenoxy)ethyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 47037001
3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18149523

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (CID 18146989) is 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCCOc2cccc(Cl)c2)n1C1CC1.
What is the InChIKey of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is LOGYLNBXSWWCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c17-11-2-1-3-13(10-11)23-8-9-24-16-20-19-15(7-6-14(18)22)21(16)12-4-5-12/h1-3,10,12H,4-9H2,(H2,18,22).
What are the key properties of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 366.87 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 18146989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).