5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one

C18H21BrN4O2 — CID 86689386

IUPAC5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(Br)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C18H21BrN4O2/c1-21-18(25)23(16(20-21)13-4-6-15(19)7-5-13)11-12-8-9-22(10-12)17(24)14-2-3-14/h4-7,12,14H,2-3,8-11H2,1H3/t12-/m1/s1
InChIKeyWACNUDWWXUETFL-GFCCVEGCSA-N
MW405.30 g/mol
LogP2.27
Rot. Bonds4

About 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one

5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 86689386) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID86689386
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(Br)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C18H21BrN4O2/c1-21-18(25)23(16(20-21)13-4-6-15(19)7-5-13)11-12-8-9-22(10-12)17(24)14-2-3-14/h4-7,12,14H,2-3,8-11H2,1H3/t12-/m1/s1
InChIKeyWACNUDWWXUETFL-GFCCVEGCSA-N
XLogP2.27
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one (CID 86689386) is 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(-c2ccc(Br)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O.
What is the InChIKey of 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is WACNUDWWXUETFL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-21-18(25)23(16(20-21)13-4-6-15(19)7-5-13)11-12-8-9-22(10-12)17(24)14-2-3-14/h4-7,12,14H,2-3,8-11H2,1H3/t12-/m1/s1.
What are the key properties of 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 405.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 86689386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).