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

C16H14N4OS — CID 5390372

IUPAC4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N\n1c(-c2ccccc2)n[nH]c1=S)=C/c1ccco1
InChIInChI=1S/C16H14N4OS/c1-12(10-14-8-5-9-21-14)11-17-20-15(18-19-16(20)22)13-6-3-2-4-7-13/h2-11H,1H3,(H,19,22)/b12-10-,17-11-
InChIKeyMIRPWNWHWCCNDA-ANIBJCNUSA-N
MW310.38 g/mol
LogP4.14
Rot. Bonds4

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

4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5390372) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5390372
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N\n1c(-c2ccccc2)n[nH]c1=S)=C/c1ccco1
InChIInChI=1S/C16H14N4OS/c1-12(10-14-8-5-9-21-14)11-17-20-15(18-19-16(20)22)13-6-3-2-4-7-13/h2-11H,1H3,(H,19,22)/b12-10-,17-11-
InChIKeyMIRPWNWHWCCNDA-ANIBJCNUSA-N
XLogP4.14
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.14
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-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6859103
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
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6885667
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
CID 110520353
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 5390372) is 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione is CC(/C=N\n1c(-c2ccccc2)n[nH]c1=S)=C/c1ccco1.
What is the InChIKey of 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MIRPWNWHWCCNDA-ANIBJCNUSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-12(10-14-8-5-9-21-14)11-17-20-15(18-19-16(20)22)13-6-3-2-4-7-13/h2-11H,1H3,(H,19,22)/b12-10-,17-11-.
What are the key properties of 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5390372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).