1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione

C7H3Cl3N4S — CID 2731268

IUPAC1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H3Cl3N4S/c8-3-1-5(10)6(2-4(3)9)14-7(15)11-12-13-14/h1-2H,(H,11,13,15)
InChIKeyKVRCDZCXJRHBOP-UHFFFAOYSA-N
MW281.56 g/mol
LogP3.29
Rot. Bonds1

About 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione

1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione (PubChem CID 2731268) has the molecular formula C7H3Cl3N4S and a molecular weight of 281.56 g/mol. Its IUPAC name is 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione
PubChem CID2731268
Molecular FormulaC7H3Cl3N4S
Molecular Weight281.56 g/mol
Exact Mass279.91
IUPAC Name1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H3Cl3N4S/c8-3-1-5(10)6(2-4(3)9)14-7(15)11-12-13-14/h1-2H,(H,11,13,15)
InChIKeyKVRCDZCXJRHBOP-UHFFFAOYSA-N
XLogP3.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5H-Tetrazole-5-thione, 1-(3,4-dichlorophenyl)-1,2-dihydro-
CID 3034971
1-(2,4,5-Trichlorophenyl)-2-thiourea
CID 2760689
1-Amino-3-(2,4,5-trichlorophenyl)thiourea
CID 28934713
1-(2,5-Dichlorophenyl)tetrazole-5-thiol
CID 3000749
1-(2-Chlorophenyl)-1,2-dihydro-5H-tetrazole-5-thione
CID 4772769
1-(2,4-Dichlorophenyl)-1,2-dihydro-5H-tetrazole-5-thione
CID 2732008
1-(3,4-Dichlorophenyl)hydrazine-1-carbothioamide
CID 13162101
1-(2,6-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione
CID 83079129
1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione
CID 107576060
1-Amino-1-(2,4-dichlorophenyl)thiourea
CID 17826135
1-(2,3-Dichlorophenyl)-1H-tetrazole-5-thiol
CID 23273953
(2,3,4-Trichlorophenyl)thiourea
CID 23465948

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione (CID 2731268) is 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione is S=c1nn[nH]n1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione?
The InChIKey is KVRCDZCXJRHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3N4S/c8-3-1-5(10)6(2-4(3)9)14-7(15)11-12-13-14/h1-2H,(H,11,13,15).
What are the key properties of 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione?
1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione has a molecular weight of 281.56 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trichlorophenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 2731268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).