4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C14H17BrN4O2S — CID 110519387

IUPAC4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C(C)C)n[nH]c2=S)c(Br)c1OC
InChIInChI=1S/C14H17BrN4O2S/c1-8(2)13-17-18-14(22)19(13)16-7-9-5-6-10(20-3)12(21-4)11(9)15/h5-8H,1-4H3,(H,18,22)/b16-7-
InChIKeyFTCMYXOQZWWUJG-APSNUPSMSA-N
MW385.29 g/mol
LogP3.73
Rot. Bonds5

About 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519387) has the molecular formula C14H17BrN4O2S and a molecular weight of 385.29 g/mol. Its IUPAC name is 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID110519387
Molecular FormulaC14H17BrN4O2S
Molecular Weight385.29 g/mol
Exact Mass384.03
IUPAC Name4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C(C)C)n[nH]c2=S)c(Br)c1OC
InChIInChI=1S/C14H17BrN4O2S/c1-8(2)13-17-18-14(22)19(13)16-7-9-5-6-10(20-3)12(21-4)11(9)15/h5-8H,1-4H3,(H,18,22)/b16-7-
InChIKeyFTCMYXOQZWWUJG-APSNUPSMSA-N
XLogP3.73
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.73
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

4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508055
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520585
4-[(E)-(2-bromophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6895471
4-[(Z)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710605
4-[(Z)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603
4-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519286
4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6002521
2-methoxy-6-nitro-4-[(Z)-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
CID 7728749
3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415337
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519351
3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879923
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 110519387) is 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(C(C)C)n[nH]c2=S)c(Br)c1OC.
What is the InChIKey of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FTCMYXOQZWWUJG-APSNUPSMSA-N. The full InChI is InChI=1S/C14H17BrN4O2S/c1-8(2)13-17-18-14(22)19(13)16-7-9-5-6-10(20-3)12(21-4)11(9)15/h5-8H,1-4H3,(H,18,22)/b16-7-.
What are the key properties of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 385.29 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).