4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C15H13N5OS — CID 5390734

IUPAC4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N\n1c(-c2cccnc2)n[nH]c1=S)=C\c1ccco1
InChIInChI=1S/C15H13N5OS/c1-11(8-13-5-3-7-21-13)9-17-20-14(18-19-15(20)22)12-4-2-6-16-10-12/h2-10H,1H3,(H,19,22)/b11-8+,17-9-
InChIKeyAUOLMYSBQWFIER-NZXACYLXSA-N
MW311.37 g/mol
LogP3.53
Rot. Bonds4

About 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 5390734) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID5390734
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N\n1c(-c2cccnc2)n[nH]c1=S)=C\c1ccco1
InChIInChI=1S/C15H13N5OS/c1-11(8-13-5-3-7-21-13)9-17-20-14(18-19-15(20)22)12-4-2-6-16-10-12/h2-10H,1H3,(H,19,22)/b11-8+,17-9-
InChIKeyAUOLMYSBQWFIER-NZXACYLXSA-N
XLogP3.53
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.53
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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Related Compounds

4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390372
4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6859103
3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6885667
3-pyridin-3-yl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6867355
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 929561
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 5390734) is 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CC(/C=N\n1c(-c2cccnc2)n[nH]c1=S)=C\c1ccco1.
What is the InChIKey of 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AUOLMYSBQWFIER-NZXACYLXSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-11(8-13-5-3-7-21-13)9-17-20-14(18-19-15(20)22)12-4-2-6-16-10-12/h2-10H,1H3,(H,19,22)/b11-8+,17-9-.
What are the key properties of 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 311.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5390734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).