benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium

C15H12ClN3SY-2 — CID 134972860

IUPACbenzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium
SMILES[CH2-]c1n[nH]c(=S)n1-c1ccccc1Cl.[Y].[c-]1ccccc1
InChIInChI=1S/C9H7ClN3S.C6H5.Y/c1-6-11-12-9(14)13(6)8-5-3-2-4-7(8)10;1-2-4-6-5-3-1;/h2-5H,1H2,(H,12,14);1-5H;/q2*-1;
InChIKeyVLYUEIDMXAXKJJ-UHFFFAOYSA-N
MW390.71 g/mol
LogP4.25
Rot. Bonds1

About benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium

benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium (PubChem CID 134972860) has the molecular formula C15H12ClN3SY-2 and a molecular weight of 390.71 g/mol. Its IUPAC name is benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium.

Molecular Properties

Compound Namebenzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium
PubChem CID134972860
Molecular FormulaC15H12ClN3SY-2
Molecular Weight390.71 g/mol
Exact Mass389.95
IUPAC Namebenzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium
SMILES[CH2-]c1n[nH]c(=S)n1-c1ccccc1Cl.[Y].[c-]1ccccc1
InChIInChI=1S/C9H7ClN3S.C6H5.Y/c1-6-11-12-9(14)13(6)8-5-3-2-4-7(8)10;1-2-4-6-5-3-1;/h2-5H,1H2,(H,12,14);1-5H;/q2*-1;
InChIKeyVLYUEIDMXAXKJJ-UHFFFAOYSA-N
XLogP4.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 6546218
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 853297
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951890
4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 40636957
4-(4-chlorophenyl)-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1487988
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
3-(4-chloroanilino)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 9797885

Frequently Asked Questions

What is the IUPAC name of benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium?
The IUPAC name of benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium (CID 134972860) is benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium.
What is the SMILES notation for benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium?
The canonical SMILES for benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium is [CH2-]c1n[nH]c(=S)n1-c1ccccc1Cl.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium?
The InChIKey is VLYUEIDMXAXKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN3S.C6H5.Y/c1-6-11-12-9(14)13(6)8-5-3-2-4-7(8)10;1-2-4-6-5-3-1;/h2-5H,1H2,(H,12,14);1-5H;/q2*-1;.
What are the key properties of benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium?
benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium has a molecular weight of 390.71 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-(2-chlorophenyl)-3-methanidyl-1H-1,2,4-triazole-5-thione;yttrium is sourced from PubChem (CID 134972860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).