5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide

C16H20N6O3S — CID 75118908

IUPAC5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1CC(c2ccc3c(c2)OCO3)NN1
InChIInChI=1S/C16H20N6O3S/c1-22-8-18-21-16(22)26-5-4-17-15(23)12-7-11(19-20-12)10-2-3-13-14(6-10)25-9-24-13/h2-3,6,8,11-12,19-20H,4-5,7,9H2,1H3,(H,17,23)
InChIKeyXLAQORJCRVMYRJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.36
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide (PubChem CID 75118908) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide
PubChem CID75118908
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1CC(c2ccc3c(c2)OCO3)NN1
InChIInChI=1S/C16H20N6O3S/c1-22-8-18-21-16(22)26-5-4-17-15(23)12-7-11(19-20-12)10-2-3-13-14(6-10)25-9-24-13/h2-3,6,8,11-12,19-20H,4-5,7,9H2,1H3,(H,17,23)
InChIKeyXLAQORJCRVMYRJ-UHFFFAOYSA-N
XLogP0.36
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide
CID 90512678
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylpyrazolidine-3-carboxamide
CID 52975622
5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolidine-3-carboxamide
CID 75118909
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77081042
N-(1,3-benzodioxol-5-ylmethyl)-5-(1-methylpyrrol-2-yl)pyrazolidine-3-carboxamide
CID 78081006
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
N-(1,3-benzodioxol-5-ylmethyl)-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 75605911
(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97151656
[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 134064271
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987610

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide (CID 75118908) is 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide is Cn1cnnc1SCCNC(=O)C1CC(c2ccc3c(c2)OCO3)NN1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide?
The InChIKey is XLAQORJCRVMYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-22-8-18-21-16(22)26-5-4-17-15(23)12-7-11(19-20-12)10-2-3-13-14(6-10)25-9-24-13/h2-3,6,8,11-12,19-20H,4-5,7,9H2,1H3,(H,17,23).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 75118908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).