3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H15N5OS — CID 5351082

IUPAC3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc1
InChIInChI=1S/C15H15N5OS/c1-19-9-3-4-12(19)10-16-20-14(17-18-15(20)22)11-5-7-13(21-2)8-6-11/h3-10H,1-2H3,(H,18,22)/b16-10+
InChIKeyAKXBGZCMRGAQSW-MHWRWJLKSA-N
MW313.39 g/mol
LogP2.84
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5351082) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5351082
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc1
InChIInChI=1S/C15H15N5OS/c1-19-9-3-4-12(19)10-16-20-14(17-18-15(20)22)11-5-7-13(21-2)8-6-11/h3-10H,1-2H3,(H,18,22)/b16-10+
InChIKeyAKXBGZCMRGAQSW-MHWRWJLKSA-N
XLogP2.84
TPSA60.13 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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5351082) is 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AKXBGZCMRGAQSW-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-19-9-3-4-12(19)10-16-20-14(17-18-15(20)22)11-5-7-13(21-2)8-6-11/h3-10H,1-2H3,(H,18,22)/b16-10+.
What are the key properties of 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 313.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5351082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).