cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H24N4O2S — CID 28694878

IUPACcyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CNc2ccccc2)nnc1SCC(=O)OC1CCCC1
InChIInChI=1S/C19H24N4O2S/c1-2-12-23-17(13-20-15-8-4-3-5-9-15)21-22-19(23)26-14-18(24)25-16-10-6-7-11-16/h2-5,8-9,16,20H,1,6-7,10-14H2
InChIKeyBQWFWPFATUZIQH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.65
Rot. Bonds9

About cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 28694878) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID28694878
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Namecyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CNc2ccccc2)nnc1SCC(=O)OC1CCCC1
InChIInChI=1S/C19H24N4O2S/c1-2-12-23-17(13-20-15-8-4-3-5-9-15)21-22-19(23)26-14-18(24)25-16-10-6-7-11-16/h2-5,8-9,16,20H,1,6-7,10-14H2
InChIKeyBQWFWPFATUZIQH-UHFFFAOYSA-N
XLogP3.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1222251
benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1145734
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5454837
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1225216
N-[(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
CID 1012320
2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 999804
cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3142773
cycloheptyl 2-anilinoacetate
CID 61303915
N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361039
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126363506
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4637715

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 28694878) is cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(CNc2ccccc2)nnc1SCC(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is BQWFWPFATUZIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-2-12-23-17(13-20-15-8-4-3-5-9-15)21-22-19(23)26-14-18(24)25-16-10-6-7-11-16/h2-5,8-9,16,20H,1,6-7,10-14H2.
What are the key properties of cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 372.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 28694878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).