3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

C19H13BrN4S — CID 2174914

IUPAC3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Br)n1N=Cc1cccc2ccccc12
InChIInChI=1S/C19H13BrN4S/c20-17-11-4-3-10-16(17)18-22-23-19(25)24(18)21-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H,23,25)
InChIKeyXUZGLKNRPOWXFP-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.41
Rot. Bonds3

About 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 2174914) has the molecular formula C19H13BrN4S and a molecular weight of 409.31 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID2174914
Molecular FormulaC19H13BrN4S
Molecular Weight409.31 g/mol
Exact Mass408.00
IUPAC Name3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Br)n1N=Cc1cccc2ccccc12
InChIInChI=1S/C19H13BrN4S/c20-17-11-4-3-10-16(17)18-22-23-19(25)24(18)21-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H,23,25)
InChIKeyXUZGLKNRPOWXFP-UHFFFAOYSA-N
XLogP5.41
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
3-(2-bromophenyl)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877639
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390412
2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 138757018
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
3-(2-bromophenyl)-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7935884
3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6882678
4-[(Z)-naphthalen-1-ylmethylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295030
3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6134921
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 44722239
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (CID 2174914) is 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Br)n1N=Cc1cccc2ccccc12.
What is the InChIKey of 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is XUZGLKNRPOWXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4S/c20-17-11-4-3-10-16(17)18-22-23-19(25)24(18)21-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H,23,25).
What are the key properties of 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 409.31 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2174914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).