1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea

C17H14BrN7S — CID 3834937

IUPAC1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea
SMILESS=C(Nc1cnn(Cn2nnc3ccccc32)c1)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN7S/c18-13-5-1-2-6-14(13)21-17(26)20-12-9-19-24(10-12)11-25-16-8-4-3-7-15(16)22-23-25/h1-10H,11H2,(H2,20,21,26)
InChIKeyOKVWGIPMCDLRFL-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.70
Rot. Bonds4

About 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea

1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea (PubChem CID 3834937) has the molecular formula C17H14BrN7S and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea
PubChem CID3834937
Molecular FormulaC17H14BrN7S
Molecular Weight428.32 g/mol
Exact Mass427.02
IUPAC Name1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea
SMILESS=C(Nc1cnn(Cn2nnc3ccccc32)c1)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN7S/c18-13-5-1-2-6-14(13)21-17(26)20-12-9-19-24(10-12)11-25-16-8-4-3-7-15(16)22-23-25/h1-10H,11H2,(H2,20,21,26)
InChIKeyOKVWGIPMCDLRFL-UHFFFAOYSA-N
XLogP3.70
TPSA72.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 4679697
methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 74224833
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide
CID 3858105
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3762112
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 3765272
(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 74225499
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
2-(benzotriazol-1-yl)-N-(2-bromo-4-methylphenyl)acetamide
CID 856354
1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679605
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea?
The IUPAC name of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea (CID 3834937) is 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea.
What is the SMILES notation for 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea?
The canonical SMILES for 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea is S=C(Nc1cnn(Cn2nnc3ccccc32)c1)Nc1ccccc1Br.
What is the InChIKey of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea?
The InChIKey is OKVWGIPMCDLRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN7S/c18-13-5-1-2-6-14(13)21-17(26)20-12-9-19-24(10-12)11-25-16-8-4-3-7-15(16)22-23-25/h1-10H,11H2,(H2,20,21,26).
What are the key properties of 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea?
1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea has a molecular weight of 428.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea is sourced from PubChem (CID 3834937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).