5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide

C16H24N8OS — CID 10339502

IUPAC5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
SMILESCN(C)c1ccc(CNc2nc(N3CCOCC3)nn2C(=S)NN)cc1
InChIInChI=1S/C16H24N8OS/c1-22(2)13-5-3-12(4-6-13)11-18-14-19-15(21-24(14)16(26)20-17)23-7-9-25-10-8-23/h3-6H,7-11,17H2,1-2H3,(H,20,26)(H,18,19,21)
InChIKeyUNVLQBQHNITVKJ-UHFFFAOYSA-N
MW376.49 g/mol
LogP0.39
Rot. Bonds5

About 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide

5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide (PubChem CID 10339502) has the molecular formula C16H24N8OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
PubChem CID10339502
Molecular FormulaC16H24N8OS
Molecular Weight376.49 g/mol
Exact Mass376.18
IUPAC Name5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
SMILESCN(C)c1ccc(CNc2nc(N3CCOCC3)nn2C(=S)NN)cc1
InChIInChI=1S/C16H24N8OS/c1-22(2)13-5-3-12(4-6-13)11-18-14-19-15(21-24(14)16(26)20-17)23-7-9-25-10-8-23/h3-6H,7-11,17H2,1-2H3,(H,20,26)(H,18,19,21)
InChIKeyUNVLQBQHNITVKJ-UHFFFAOYSA-N
XLogP0.39
TPSA96.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 38949614
5-amino-N'-ethyl-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide
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CID 23612739
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CID 19752262
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CID 7342816
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N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide (CID 10339502) is 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide is CN(C)c1ccc(CNc2nc(N3CCOCC3)nn2C(=S)NN)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
The InChIKey is UNVLQBQHNITVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8OS/c1-22(2)13-5-3-12(4-6-13)11-18-14-19-15(21-24(14)16(26)20-17)23-7-9-25-10-8-23/h3-6H,7-11,17H2,1-2H3,(H,20,26)(H,18,19,21).
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide?
5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide has a molecular weight of 376.49 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylamino]-3-morpholin-4-yl-1,2,4-triazole-1-carbothiohydrazide is sourced from PubChem (CID 10339502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).