1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

C22H24N6O2 — CID 154858491

IUPAC1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESCc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1
InChIInChI=1S/C22H24N6O2/c1-15-24-21(27-26-15)18-7-2-5-16(11-18)13-23-22(30)25-19-8-3-6-17(12-19)14-28-10-4-9-20(28)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H2,23,25,30)(H,24,26,27)
InChIKeyBVWKFKWWZOLORV-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.22
Rot. Bonds6

About 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (PubChem CID 154858491) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
PubChem CID154858491
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESCc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1
InChIInChI=1S/C22H24N6O2/c1-15-24-21(27-26-15)18-7-2-5-16(11-18)13-23-22(30)25-19-8-3-6-17(12-19)14-28-10-4-9-20(28)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H2,23,25,30)(H,24,26,27)
InChIKeyBVWKFKWWZOLORV-UHFFFAOYSA-N
XLogP3.22
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10741994
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CID 57392752
1-[1-(5-Methyl-4H-[1,2,4]triazol-3-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10412837
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(3,5-dimethylphenyl)propanamide
CID 121346161
N-(3,4-Dimethylphenyl)-2-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-YL]pyrrolidine-1-carboxamide
CID 124041147
1H-1,2,4-Triazole, 5-(p-acetamidophenyl)-3-ureido-, hemihydrate
CID 3052729
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CID 70757451
3-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one
CID 71975552
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71984444
(2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide
CID 124702443
N-(4-methylphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
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N-(3-Methylphenyl)-4-[(5-phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (CID 154858491) is 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1.
What is the InChIKey of 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The InChIKey is BVWKFKWWZOLORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-24-21(27-26-15)18-7-2-5-16(11-18)13-23-22(30)25-19-8-3-6-17(12-19)14-28-10-4-9-20(28)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H2,23,25,30)(H,24,26,27).
What are the key properties of 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea has a molecular weight of 404.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 154858491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).