3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C24H22N4OS — CID 110520308

IUPAC3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1/N=C\c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H22N4OS/c30-24-27-26-23(21-11-5-2-6-12-21)28(24)25-18-20-13-15-22(16-14-20)29-17-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-16,18H,7,10,17H2,(H,27,30)/b25-18-
InChIKeyPPMRXRQYCVMRTR-BWAHOGKJSA-N
MW414.53 g/mol
LogP5.50
Rot. Bonds8

About 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520308) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520308
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1/N=C\c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H22N4OS/c30-24-27-26-23(21-11-5-2-6-12-21)28(24)25-18-20-13-15-22(16-14-20)29-17-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-16,18H,7,10,17H2,(H,27,30)/b25-18-
InChIKeyPPMRXRQYCVMRTR-BWAHOGKJSA-N
XLogP5.50
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507563
3-[5-oxo-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508133
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519047
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
CID 110520353
3-(2-methylphenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6135008
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520304
3-naphthalen-1-yl-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162675584

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520308) is 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1/N=C\c1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PPMRXRQYCVMRTR-BWAHOGKJSA-N. The full InChI is InChI=1S/C24H22N4OS/c30-24-27-26-23(21-11-5-2-6-12-21)28(24)25-18-20-13-15-22(16-14-20)29-17-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-16,18H,7,10,17H2,(H,27,30)/b25-18-.
What are the key properties of 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 414.53 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).