5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide

C14H18N6O2S — CID 134080669

IUPAC5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)C1CC(c2ccccc2O)NN1
InChIInChI=1S/C14H18N6O2S/c21-12-4-2-1-3-9(12)10-7-11(19-18-10)13(22)15-5-6-23-14-16-8-17-20-14/h1-4,8,10-11,18-19,21H,5-7H2,(H,15,22)(H,16,17,20)
InChIKeyJIRQXBLCAPLJIU-UHFFFAOYSA-N
MW334.41 g/mol
LogP0.33
Rot. Bonds6

About 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide

5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide (PubChem CID 134080669) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide
PubChem CID134080669
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC Name5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)C1CC(c2ccccc2O)NN1
InChIInChI=1S/C14H18N6O2S/c21-12-4-2-1-3-9(12)10-7-11(19-18-10)13(22)15-5-6-23-14-16-8-17-20-14/h1-4,8,10-11,18-19,21H,5-7H2,(H,15,22)(H,16,17,20)
InChIKeyJIRQXBLCAPLJIU-UHFFFAOYSA-N
XLogP0.33
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxyphenyl)-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolidine-3-carboxamide
CID 134080673
(3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97273486
(3R)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97273487
(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
CID 100777293
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-(2-hydroxyphenyl)pyrazolidine-3-carboxamide
CID 134080022
N-[3-(4-fluorophenyl)propyl]-5-pyridin-2-ylpyrazolidine-3-carboxamide
CID 75261448
5-(2-chlorophenyl)-N-(3-methoxypropyl)pyrazolidine-3-carboxamide
CID 52978511
1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
CID 100798768
5-(2-hydroxyphenyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrazolidine-3-carboxamide
CID 134080956
1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 100775301
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-pyridin-2-ylpyrazolidine-3-carboxamide
CID 75261568
N-(pyridin-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 62579417

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide?
The IUPAC name of 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide (CID 134080669) is 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide is O=C(NCCSc1ncn[nH]1)C1CC(c2ccccc2O)NN1.
What is the InChIKey of 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide?
The InChIKey is JIRQXBLCAPLJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S/c21-12-4-2-1-3-9(12)10-7-11(19-18-10)13(22)15-5-6-23-14-16-8-17-20-14/h1-4,8,10-11,18-19,21H,5-7H2,(H,15,22)(H,16,17,20).
What are the key properties of 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide?
5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide has a molecular weight of 334.41 g/mol, XLogP of 0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 134080669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).