1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide

C15H14BrN5OS — CID 52814311

IUPAC1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESO=C(NC1=NCCS1)c1nnn(-c2ccc(Br)cc2)c1C1CC1
InChIInChI=1S/C15H14BrN5OS/c16-10-3-5-11(6-4-10)21-13(9-1-2-9)12(19-20-21)14(22)18-15-17-7-8-23-15/h3-6,9H,1-2,7-8H2,(H,17,18,22)
InChIKeyJQNBNUATZQXPFU-UHFFFAOYSA-N
MW392.28 g/mol
LogP2.74
Rot. Bonds3

About 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide

1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide (PubChem CID 52814311) has the molecular formula C15H14BrN5OS and a molecular weight of 392.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide
PubChem CID52814311
Molecular FormulaC15H14BrN5OS
Molecular Weight392.28 g/mol
Exact Mass391.01
IUPAC Name1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESO=C(NC1=NCCS1)c1nnn(-c2ccc(Br)cc2)c1C1CC1
InChIInChI=1S/C15H14BrN5OS/c16-10-3-5-11(6-4-10)21-13(9-1-2-9)12(19-20-21)14(22)18-15-17-7-8-23-15/h3-6,9H,1-2,7-8H2,(H,17,18,22)
InChIKeyJQNBNUATZQXPFU-UHFFFAOYSA-N
XLogP2.74
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide (CID 52814311) is 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide is O=C(NC1=NCCS1)c1nnn(-c2ccc(Br)cc2)c1C1CC1.
What is the InChIKey of 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide?
The InChIKey is JQNBNUATZQXPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5OS/c16-10-3-5-11(6-4-10)21-13(9-1-2-9)12(19-20-21)14(22)18-15-17-7-8-23-15/h3-6,9H,1-2,7-8H2,(H,17,18,22).
What are the key properties of 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide?
1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide has a molecular weight of 392.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 52814311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).