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

C18H18BrF3N4O2 — CID 67353809

IUPAC4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2C(F)(F)F)CCNC1
InChIInChI=1S/C18H18BrF3N4O2/c19-11-3-4-13(12(7-11)18(20,21)22)26-14(24-25-16(26)28)8-17(5-6-23-9-17)15(27)10-1-2-10/h3-4,7,10,23H,1-2,5-6,8-9H2,(H,25,28)/t17-/m0/s1
InChIKeyAOBYIQDUCQYBHR-KRWDZBQOSA-N
MW459.27 g/mol
LogP2.84
Rot. Bonds5

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

4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67353809) has the molecular formula C18H18BrF3N4O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67353809
Molecular FormulaC18H18BrF3N4O2
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2C(F)(F)F)CCNC1
InChIInChI=1S/C18H18BrF3N4O2/c19-11-3-4-13(12(7-11)18(20,21)22)26-14(24-25-16(26)28)8-17(5-6-23-9-17)15(27)10-1-2-10/h3-4,7,10,23H,1-2,5-6,8-9H2,(H,25,28)/t17-/m0/s1
InChIKeyAOBYIQDUCQYBHR-KRWDZBQOSA-N
XLogP2.84
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-bromo-2-(trifluoromethyl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67353808
4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67353810
4-(4-bromo-2,5-difluorophenyl)-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67355350
4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67355353
4-(4-bromo-2,5-difluorophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67355355
4-(4-bromo-2-fluorophenyl)-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67375886
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376855
4-(4-bromo-2-fluoro-5-methylphenyl)-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 71087290
4-(4-bromo-2,3-difluorophenyl)-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 71087482
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 71146872
4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 71146873
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 71146874

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67353809) is 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2C(F)(F)F)CCNC1.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is AOBYIQDUCQYBHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18BrF3N4O2/c19-11-3-4-13(12(7-11)18(20,21)22)26-14(24-25-16(26)28)8-17(5-6-23-9-17)15(27)10-1-2-10/h3-4,7,10,23H,1-2,5-6,8-9H2,(H,25,28)/t17-/m0/s1.
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 459.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67353809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).