4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione

C12H12N4S — CID 2792079

IUPAC4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C=Nn1cn[nH]c1=S)=Cc1ccccc1
InChIInChI=1S/C12H12N4S/c1-10(7-11-5-3-2-4-6-11)8-14-16-9-13-15-12(16)17/h2-9H,1H3,(H,15,17)
InChIKeyAJNDNSRECSAOAG-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.88
Rot. Bonds3

About 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione

4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 2792079) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione
PubChem CID2792079
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C=Nn1cn[nH]c1=S)=Cc1ccccc1
InChIInChI=1S/C12H12N4S/c1-10(7-11-5-3-2-4-6-11)8-14-16-9-13-15-12(16)17/h2-9H,1H3,(H,15,17)
InChIKeyAJNDNSRECSAOAG-UHFFFAOYSA-N
XLogP2.88
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338043
3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5415935
4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7085302
4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine
CID 7710840
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6890052
(E,E)-2-methyl-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine
CID 6901397
5-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9462088
2-methyl-3-phenyl-N-(4-phenylpiperazin-1-yl)prop-2-en-1-imine
CID 727330
4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672845
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538442

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione (CID 2792079) is 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione is CC(C=Nn1cn[nH]c1=S)=Cc1ccccc1.
What is the InChIKey of 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AJNDNSRECSAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-10(7-11-5-3-2-4-6-11)8-14-16-9-13-15-12(16)17/h2-9H,1H3,(H,15,17).
What are the key properties of 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione?
4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 244.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2792079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).