2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide

C17H20N6O3 — CID 131951277

IUPAC2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1cccc(Cn2nc(CC(N)=O)nc2CC[C@@H]2NC(=O)NC2=O)c1
InChIInChI=1S/C17H20N6O3/c1-10-3-2-4-11(7-10)9-23-15(20-14(22-23)8-13(18)24)6-5-12-16(25)21-17(26)19-12/h2-4,7,12H,5-6,8-9H2,1H3,(H2,18,24)(H2,19,21,25,26)/t12-/m0/s1
InChIKeyDLRVYVDIYWYJDY-LBPRGKRZSA-N
MW356.39 g/mol
LogP-0.20
Rot. Bonds7

About 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide

2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 131951277) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID131951277
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1cccc(Cn2nc(CC(N)=O)nc2CC[C@@H]2NC(=O)NC2=O)c1
InChIInChI=1S/C17H20N6O3/c1-10-3-2-4-11(7-10)9-23-15(20-14(22-23)8-13(18)24)6-5-12-16(25)21-17(26)19-12/h2-4,7,12H,5-6,8-9H2,1H3,(H2,18,24)(H2,19,21,25,26)/t12-/m0/s1
InChIKeyDLRVYVDIYWYJDY-LBPRGKRZSA-N
XLogP-0.20
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[3-[4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97118518
2-[(3-methylphenyl)methyl]-5-propyl-1,2,4-triazol-3-amine
CID 63274880
3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77099040
(5R)-5-[2-[2-(2-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]imidazolidine-2,4-dione
CID 95047521
4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one
CID 63971852
5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carboxamide
CID 83240421
(5S)-5-[2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl]imidazolidine-2,4-dione
CID 95144362
2-[4-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74691469
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 72925396
1-[(3-methylphenyl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946982
3-[[1-[(3-methylphenyl)methyl]-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]pyridine
CID 131927620

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 131951277) is 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide is Cc1cccc(Cn2nc(CC(N)=O)nc2CC[C@@H]2NC(=O)NC2=O)c1.
What is the InChIKey of 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DLRVYVDIYWYJDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-10-3-2-4-11(7-10)9-23-15(20-14(22-23)8-13(18)24)6-5-12-16(25)21-17(26)19-12/h2-4,7,12H,5-6,8-9H2,1H3,(H2,18,24)(H2,19,21,25,26)/t12-/m0/s1.
What are the key properties of 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 356.39 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131951277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).