(3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide

C16H20BrN5O2 — CID 67376183

IUPAC(3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrN5O2/c1-20(2)16(24)21-8-7-11(10-21)9-14-18-19-15(23)22(14)13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyGOGGLKFRQPBGQN-NSHDSACASA-N
MW394.27 g/mol
LogP1.87
Rot. Bonds3

About (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide

(3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 67376183) has the molecular formula C16H20BrN5O2 and a molecular weight of 394.27 g/mol. Its IUPAC name is (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID67376183
Molecular FormulaC16H20BrN5O2
Molecular Weight394.27 g/mol
Exact Mass393.08
IUPAC Name(3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrN5O2/c1-20(2)16(24)21-8-7-11(10-21)9-14-18-19-15(23)22(14)13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyGOGGLKFRQPBGQN-NSHDSACASA-N
XLogP1.87
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide (CID 67376183) is (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is GOGGLKFRQPBGQN-NSHDSACASA-N. The full InChI is InChI=1S/C16H20BrN5O2/c1-20(2)16(24)21-8-7-11(10-21)9-14-18-19-15(23)22(14)13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
(3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-bromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 67376183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).