4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

C15H20N4OS — CID 10733325

IUPAC4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESOCCn1c(-c2ccccc2)nn(CN2CCCC2)c1=S
InChIInChI=1S/C15H20N4OS/c20-11-10-18-14(13-6-2-1-3-7-13)16-19(15(18)21)12-17-8-4-5-9-17/h1-3,6-7,20H,4-5,8-12H2
InChIKeyKMWFFTXSBZISMA-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.13
Rot. Bonds5

About 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 10733325) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID10733325
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESOCCn1c(-c2ccccc2)nn(CN2CCCC2)c1=S
InChIInChI=1S/C15H20N4OS/c20-11-10-18-14(13-6-2-1-3-7-13)16-19(15(18)21)12-17-8-4-5-9-17/h1-3,6-7,20H,4-5,8-12H2
InChIKeyKMWFFTXSBZISMA-UHFFFAOYSA-N
XLogP2.13
TPSA46.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2119103
N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 78905455
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 55464170

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 10733325) is 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is OCCn1c(-c2ccccc2)nn(CN2CCCC2)c1=S.
What is the InChIKey of 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is KMWFFTXSBZISMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c20-11-10-18-14(13-6-2-1-3-7-13)16-19(15(18)21)12-17-8-4-5-9-17/h1-3,6-7,20H,4-5,8-12H2.
What are the key properties of 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 304.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 10733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).