4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C16H16N4OS — CID 110519954

IUPAC4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)o1
InChIInChI=1S/C16H16N4OS/c1-12-7-9-14(21-12)11-17-20-15(18-19-16(20)22)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,19,22)/b17-11-
InChIKeySTQZPGMLYBNIFA-BOPFTXTBSA-N
MW312.40 g/mol
LogP3.51
Rot. Bonds5

About 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110519954) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110519954
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)o1
InChIInChI=1S/C16H16N4OS/c1-12-7-9-14(21-12)11-17-20-15(18-19-16(20)22)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,19,22)/b17-11-
InChIKeySTQZPGMLYBNIFA-BOPFTXTBSA-N
XLogP3.51
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520072
4-[(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 668487
4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339384
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951047
3-(2-methoxyphenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859357
4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520010
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine
CID 110522142
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 110519954) is 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)o1.
What is the InChIKey of 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is STQZPGMLYBNIFA-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12-7-9-14(21-12)11-17-20-15(18-19-16(20)22)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,19,22)/b17-11-.
What are the key properties of 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 312.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).