4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C18H20BrFN4O2 — CID 71087290

IUPAC4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(C[C@@H]3CCN(C(=O)C4CC4)C3)n[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C18H20BrFN4O2/c1-10-6-15(14(20)8-13(10)19)24-16(21-22-18(24)26)7-11-4-5-23(9-11)17(25)12-2-3-12/h6,8,11-12H,2-5,7,9H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyVKAXRJOIMZSHBN-NSHDSACASA-N
MW423.29 g/mol
LogP2.57
Rot. Bonds4

About 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 71087290) has the molecular formula C18H20BrFN4O2 and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID71087290
Molecular FormulaC18H20BrFN4O2
Molecular Weight423.29 g/mol
Exact Mass422.08
IUPAC Name4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(C[C@@H]3CCN(C(=O)C4CC4)C3)n[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C18H20BrFN4O2/c1-10-6-15(14(20)8-13(10)19)24-16(21-22-18(24)26)7-11-4-5-23(9-11)17(25)12-2-3-12/h6,8,11-12H,2-5,7,9H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyVKAXRJOIMZSHBN-NSHDSACASA-N
XLogP2.57
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 71087290) is 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is Cc1cc(-n2c(C[C@@H]3CCN(C(=O)C4CC4)C3)n[nH]c2=O)c(F)cc1Br.
What is the InChIKey of 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VKAXRJOIMZSHBN-NSHDSACASA-N. The full InChI is InChI=1S/C18H20BrFN4O2/c1-10-6-15(14(20)8-13(10)19)24-16(21-22-18(24)26)7-11-4-5-23(9-11)17(25)12-2-3-12/h6,8,11-12H,2-5,7,9H2,1H3,(H,22,26)/t11-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 423.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoro-5-methylphenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71087290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).