1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

C9H7BrClN5S — CID 2209316

IUPAC1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1
InChIInChI=1S/C9H7BrClN5S/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyRLGFSWQPEUSZTO-UHFFFAOYSA-N
MW332.61 g/mol
LogP2.63
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 2209316) has the molecular formula C9H7BrClN5S and a molecular weight of 332.61 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID2209316
Molecular FormulaC9H7BrClN5S
Molecular Weight332.61 g/mol
Exact Mass330.93
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1
InChIInChI=1S/C9H7BrClN5S/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyRLGFSWQPEUSZTO-UHFFFAOYSA-N
XLogP2.63
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2797460
Urea, 1-(m-bromophenyl)-2-thio-3-(1H-1,2,4-triazol-3-yl)-
CID 3057102
N-(4-bromo-2-chlorophenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 978221
1-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2392338
1-(2,3-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 969888
1-(3-Chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 844263
[(4-chlorophenyl)amino](1H-1,2,4-triazol-3-ylamino)methane-1-thione
CID 4243255
1-(2-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 70682320
1-(4-bromophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 70682321
1-(4-Bromo-2-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 20178317
1-(4-Bromo-2-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 20178755
1-(4-Bromo-2-chlorophenyl)-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 20179486

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 2209316) is 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is S=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is RLGFSWQPEUSZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN5S/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 332.61 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 2209316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).