4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

C15H18N4O2S — CID 9397084

IUPAC4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=N\n2c([C@@H]3CCCO3)n[nH]c2=S)o1
InChIInChI=1S/C15H18N4O2S/c1-9-7-11(9)12-5-4-10(21-12)8-16-19-14(17-18-15(19)22)13-3-2-6-20-13/h4-5,8-9,11,13H,2-3,6-7H2,1H3,(H,18,22)/b16-8-/t9-,11+,13+/m1/s1
InChIKeyBHNQERGNRXOPIT-JCBQBCSOSA-N
MW318.40 g/mol
LogP3.39
Rot. Bonds4

About 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 9397084) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID9397084
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=N\n2c([C@@H]3CCCO3)n[nH]c2=S)o1
InChIInChI=1S/C15H18N4O2S/c1-9-7-11(9)12-5-4-10(21-12)8-16-19-14(17-18-15(19)22)13-3-2-6-20-13/h4-5,8-9,11,13H,2-3,6-7H2,1H3,(H,18,22)/b16-8-/t9-,11+,13+/m1/s1
InChIKeyBHNQERGNRXOPIT-JCBQBCSOSA-N
XLogP3.39
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (CID 9397084) is 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is C[C@@H]1C[C@@H]1c1ccc(/C=N\n2c([C@@H]3CCCO3)n[nH]c2=S)o1.
What is the InChIKey of 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BHNQERGNRXOPIT-JCBQBCSOSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-7-11(9)12-5-4-10(21-12)8-16-19-14(17-18-15(19)22)13-3-2-6-20-13/h4-5,8-9,11,13H,2-3,6-7H2,1H3,(H,18,22)/b16-8-/t9-,11+,13+/m1/s1.
What are the key properties of 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 318.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9397084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).