3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H17N5OS — CID 9257185

IUPAC3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H17N5OS/c1-11-16-17-14(21)19(11)15-10-12-2-4-13(5-3-12)18-6-8-20-9-7-18/h2-5,10H,6-9H2,1H3,(H,17,21)/b15-10-
InChIKeyNHEFHTZCKZPETP-GDNBJRDFSA-N
MW303.39 g/mol
LogP1.97
Rot. Bonds3

About 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9257185) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9257185
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H17N5OS/c1-11-16-17-14(21)19(11)15-10-12-2-4-13(5-3-12)18-6-8-20-9-7-18/h2-5,10H,6-9H2,1H3,(H,17,21)/b15-10-
InChIKeyNHEFHTZCKZPETP-GDNBJRDFSA-N
XLogP1.97
TPSA58.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2-fluorophenyl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9259497
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5412794
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9218374
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
(Z)-N-(4-methylpiperazin-4-ium-1-yl)-1-(4-morpholin-4-ylphenyl)methanimine
CID 9058568
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9257185) is 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NHEFHTZCKZPETP-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-11-16-17-14(21)19(11)15-10-12-2-4-13(5-3-12)18-6-8-20-9-7-18/h2-5,10H,6-9H2,1H3,(H,17,21)/b15-10-.
What are the key properties of 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 303.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9257185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).