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

C17H18BrFN4O2 — CID 123180989

IUPAC4-(4-bromo-2-fluorophenyl)-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)cc2F)CCNC1
InChIInChI=1S/C17H18BrFN4O2/c18-11-3-4-13(12(19)7-11)23-14(21-22-16(23)25)8-17(5-6-20-9-17)15(24)10-1-2-10/h3-4,7,10,20H,1-2,5-6,8-9H2,(H,22,25)/t17-/m0/s1
InChIKeyQXYDSJALPPLYDN-KRWDZBQOSA-N
MW409.26 g/mol
LogP1.96
Rot. Bonds5

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

4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 123180989) has the molecular formula C17H18BrFN4O2 and a molecular weight of 409.26 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID123180989
Molecular FormulaC17H18BrFN4O2
Molecular Weight409.26 g/mol
Exact Mass408.06
IUPAC Name4-(4-bromo-2-fluorophenyl)-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)cc2F)CCNC1
InChIInChI=1S/C17H18BrFN4O2/c18-11-3-4-13(12(19)7-11)23-14(21-22-16(23)25)8-17(5-6-20-9-17)15(24)10-1-2-10/h3-4,7,10,20H,1-2,5-6,8-9H2,(H,22,25)/t17-/m0/s1
InChIKeyQXYDSJALPPLYDN-KRWDZBQOSA-N
XLogP1.96
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 67353453
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-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67353809
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-fluorophenyl)-5-{[(3S)-1-propanoyl-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67354420
4-(4-bromo-2-fluorophenyl)-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 67354421
4-(4-bromo-2-fluorophenyl)-5-{[1-(cyclopropylcarbonyl)-3-azetidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67354682
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
3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 67355675
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67375522

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 123180989) is 4-(4-bromo-2-fluorophenyl)-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-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-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)cc2F)CCNC1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QXYDSJALPPLYDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18BrFN4O2/c18-11-3-4-13(12(19)7-11)23-14(21-22-16(23)25)8-17(5-6-20-9-17)15(24)10-1-2-10/h3-4,7,10,20H,1-2,5-6,8-9H2,(H,22,25)/t17-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 409.26 g/mol, XLogP of 1.96, 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-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 123180989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).