3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C11H10F2N4OS — CID 4866494

IUPAC3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(C(F)F)n[nH]c2=S)c1
InChIInChI=1S/C11H10F2N4OS/c1-18-8-4-2-3-7(5-8)6-14-17-10(9(12)13)15-16-11(17)19/h2-6,9H,1H3,(H,16,19)
InChIKeyOTEUBFHYDFLSCV-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.77
Rot. Bonds4

About 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4866494) has the molecular formula C11H10F2N4OS and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4866494
Molecular FormulaC11H10F2N4OS
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(C(F)F)n[nH]c2=S)c1
InChIInChI=1S/C11H10F2N4OS/c1-18-8-4-2-3-7(5-8)6-14-17-10(9(12)13)15-16-11(17)19/h2-6,9H,1H3,(H,16,19)
InChIKeyOTEUBFHYDFLSCV-UHFFFAOYSA-N
XLogP2.77
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.77
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-(2,4-dimethoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184318
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507673
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519393
4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211455
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4866494) is 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(C=Nn2c(C(F)F)n[nH]c2=S)c1.
What is the InChIKey of 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OTEUBFHYDFLSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4OS/c1-18-8-4-2-3-7(5-8)6-14-17-10(9(12)13)15-16-11(17)19/h2-6,9H,1H3,(H,16,19).
What are the key properties of 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 284.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4866494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).