4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

C14H17N5O3S — CID 135731312

IUPAC4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ncc(CO)c(/C=N/n2c([C@@H]3CCCO3)n[nH]c2=S)c1O
InChIInChI=1S/C14H17N5O3S/c1-8-12(21)10(9(7-20)5-15-8)6-16-19-13(17-18-14(19)23)11-3-2-4-22-11/h5-6,11,20-21H,2-4,7H2,1H3,(H,18,23)/b16-6+/t11-/m0/s1
InChIKeySWMZGDXQZMQZRR-MTTUFYGSSA-N
MW335.39 g/mol
LogP1.58
Rot. Bonds4

About 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 135731312) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID135731312
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ncc(CO)c(/C=N/n2c([C@@H]3CCCO3)n[nH]c2=S)c1O
InChIInChI=1S/C14H17N5O3S/c1-8-12(21)10(9(7-20)5-15-8)6-16-19-13(17-18-14(19)23)11-3-2-4-22-11/h5-6,11,20-21H,2-4,7H2,1H3,(H,18,23)/b16-6+/t11-/m0/s1
InChIKeySWMZGDXQZMQZRR-MTTUFYGSSA-N
XLogP1.58
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (CID 135731312) is 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is Cc1ncc(CO)c(/C=N/n2c([C@@H]3CCCO3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SWMZGDXQZMQZRR-MTTUFYGSSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-8-12(21)10(9(7-20)5-15-8)6-16-19-13(17-18-14(19)23)11-3-2-4-22-11/h5-6,11,20-21H,2-4,7H2,1H3,(H,18,23)/b16-6+/t11-/m0/s1.
What are the key properties of 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 335.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135731312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).