4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide

C15H22BrN5O — CID 100733688

IUPAC4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C15H22BrN5O/c1-10(2)20-8-11(16)6-12(20)14(22)17-7-13-18-9-19-21(13)15(3,4)5/h6,8-10H,7H2,1-5H3,(H,17,22)
InChIKeyMDIJXJDNQXVWDL-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.11
Rot. Bonds4

About 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 100733688) has the molecular formula C15H22BrN5O and a molecular weight of 368.28 g/mol. Its IUPAC name is 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID100733688
Molecular FormulaC15H22BrN5O
Molecular Weight368.28 g/mol
Exact Mass367.10
IUPAC Name4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C15H22BrN5O/c1-10(2)20-8-11(16)6-12(20)14(22)17-7-13-18-9-19-21(13)15(3,4)5/h6,8-10H,7H2,1-5H3,(H,17,22)
InChIKeyMDIJXJDNQXVWDL-UHFFFAOYSA-N
XLogP3.11
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 100733688) is 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NCc1ncnn1C(C)(C)C.
What is the InChIKey of 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is MDIJXJDNQXVWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5O/c1-10(2)20-8-11(16)6-12(20)14(22)17-7-13-18-9-19-21(13)15(3,4)5/h6,8-10H,7H2,1-5H3,(H,17,22).
What are the key properties of 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 368.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 100733688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).