3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C17H23N5S — CID 6859112

IUPAC3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C17H23N5S/c1-21(2)15-10-8-13(9-11-15)12-18-22-16(19-20-17(22)23)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,20,23)/b18-12+
InChIKeyPDYBCZFHAAOLDH-LDADJPATSA-N
MW329.47 g/mol
LogP3.94
Rot. Bonds4

About 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859112) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859112
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC Name3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C17H23N5S/c1-21(2)15-10-8-13(9-11-15)12-18-22-16(19-20-17(22)23)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,20,23)/b18-12+
InChIKeyPDYBCZFHAAOLDH-LDADJPATSA-N
XLogP3.94
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.94
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

N1-methyl-2-[4-(dimethylamino)benzylidene]hydrazine-1-carbothioamide
CID 7728946
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
4-(Dimethylamino)benzaldehyde thiosemicarbazone
CID 6436743
4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone
CID 6862754
4-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 6858627
5-benzyl-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 951880
4-[[4-(diethylamino)phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6858457
3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6883827
4-Amino-5-(4-aminophenyl)-1,2,4-triazole-3-thiol
CID 10998218
3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2454984
Benzaldehyde, p-dimethylamino-, 3-thiosemicarbazone
CID 5390234

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859112) is 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PDYBCZFHAAOLDH-LDADJPATSA-N. The full InChI is InChI=1S/C17H23N5S/c1-21(2)15-10-8-13(9-11-15)12-18-22-16(19-20-17(22)23)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,20,23)/b18-12+.
What are the key properties of 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 329.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).