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

C19H18N4OS — CID 9358191

IUPAC3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H18N4OS/c25-19-22-21-18(16-8-9-16)23(19)20-12-14-6-10-17(11-7-14)24-13-15-4-2-1-3-5-15/h1-7,10-12,16H,8-9,13H2,(H,22,25)/b20-12-
InChIKeyHWYWRHVIZPCMGX-NDENLUEZSA-N
MW350.45 g/mol
LogP4.28
Rot. Bonds6

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

3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9358191) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9358191
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H18N4OS/c25-19-22-21-18(16-8-9-16)23(19)20-12-14-6-10-17(11-7-14)24-13-15-4-2-1-3-5-15/h1-7,10-12,16H,8-9,13H2,(H,22,25)/b20-12-
InChIKeyHWYWRHVIZPCMGX-NDENLUEZSA-N
XLogP4.28
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.28
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

3-cyclopropyl-4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358271
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
3-(2-methylphenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6135008
3-naphthalen-1-yl-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162675584
4-[(4-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1400914
3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9358191) is 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1/N=C\c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HWYWRHVIZPCMGX-NDENLUEZSA-N. The full InChI is InChI=1S/C19H18N4OS/c25-19-22-21-18(16-8-9-16)23(19)20-12-14-6-10-17(11-7-14)24-13-15-4-2-1-3-5-15/h1-7,10-12,16H,8-9,13H2,(H,22,25)/b20-12-.
What are the key properties of 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 350.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).