4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H19N5OS — CID 114400720

IUPAC4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCN1CCOC(Cn2c(-c3cccnc3)n[nH]c2=S)C1
InChIInChI=1S/C14H19N5OS/c1-2-18-6-7-20-12(9-18)10-19-13(16-17-14(19)21)11-4-3-5-15-8-11/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,17,21)
InChIKeyGTYPQZGUPWSAEH-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.72
Rot. Bonds4

About 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 114400720) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID114400720
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCN1CCOC(Cn2c(-c3cccnc3)n[nH]c2=S)C1
InChIInChI=1S/C14H19N5OS/c1-2-18-6-7-20-12(9-18)10-19-13(16-17-14(19)21)11-4-3-5-15-8-11/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,17,21)
InChIKeyGTYPQZGUPWSAEH-UHFFFAOYSA-N
XLogP1.72
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.72
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

4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114108684
4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61480161
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43154572
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 106033855
4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 114400760
4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61461204

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 114400720) is 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CCN1CCOC(Cn2c(-c3cccnc3)n[nH]c2=S)C1.
What is the InChIKey of 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GTYPQZGUPWSAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-2-18-6-7-20-12(9-18)10-19-13(16-17-14(19)21)11-4-3-5-15-8-11/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,17,21).
What are the key properties of 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 305.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114400720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).