4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione

C11H12N4S — CID 7085302

IUPAC4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](/C=N\n1cn[nH]c1=S)c1ccccc1
InChIInChI=1S/C11H12N4S/c1-9(10-5-3-2-4-6-10)7-13-15-8-12-14-11(15)16/h2-9H,1H3,(H,14,16)/b13-7-/t9-/m0/s1
InChIKeyRWFFFFJLIIWGHG-XSHGTHSTSA-N
MW232.31 g/mol
LogP2.58
Rot. Bonds3

About 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione

4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 7085302) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID7085302
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](/C=N\n1cn[nH]c1=S)c1ccccc1
InChIInChI=1S/C11H12N4S/c1-9(10-5-3-2-4-6-10)7-13-15-8-12-14-11(15)16/h2-9H,1H3,(H,14,16)/b13-7-/t9-/m0/s1
InChIKeyRWFFFFJLIIWGHG-XSHGTHSTSA-N
XLogP2.58
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.58
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-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672845
4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione
CID 2792079
4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7710582
4-(2,2-diphenylethyl)-1H-1,2,4-triazole-5-thione
CID 21302008
3-(2-phenylpropylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4198374
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9296133
4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 24883619
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519047
4-[(Z)-(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211266

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione (CID 7085302) is 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione is C[C@@H](/C=N\n1cn[nH]c1=S)c1ccccc1.
What is the InChIKey of 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RWFFFFJLIIWGHG-XSHGTHSTSA-N. The full InChI is InChI=1S/C11H12N4S/c1-9(10-5-3-2-4-6-10)7-13-15-8-12-14-11(15)16/h2-9H,1H3,(H,14,16)/b13-7-/t9-/m0/s1.
What are the key properties of 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 232.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7085302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).