4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C15H15N5OS — CID 668567

IUPAC4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(C=Nn2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C15H15N5OS/c1-19(2)12-7-5-11(6-8-12)10-16-20-14(17-18-15(20)22)13-4-3-9-21-13/h3-10H,1-2H3,(H,18,22)
InChIKeyPVLZPIQPBRKGGB-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.15
Rot. Bonds4

About 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 668567) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID668567
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(C=Nn2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C15H15N5OS/c1-19(2)12-7-5-11(6-8-12)10-16-20-14(17-18-15(20)22)13-4-3-9-21-13/h3-10H,1-2H3,(H,18,22)
InChIKeyPVLZPIQPBRKGGB-UHFFFAOYSA-N
XLogP3.15
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 668567) is 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(C=Nn2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PVLZPIQPBRKGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-19(2)12-7-5-11(6-8-12)10-16-20-14(17-18-15(20)22)13-4-3-9-21-13/h3-10H,1-2H3,(H,18,22).
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 313.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 668567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).