1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C20H23N5O — CID 97094926

IUPAC1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESC[C@H]1Cc2ccccc2[C@H]1NC(=O)NCCCc1nnc2ccccn12
InChIInChI=1S/C20H23N5O/c1-14-13-15-7-2-3-8-16(15)19(14)22-20(26)21-11-6-10-18-24-23-17-9-4-5-12-25(17)18/h2-5,7-9,12,14,19H,6,10-11,13H2,1H3,(H2,21,22,26)/t14-,19-/m0/s1
InChIKeyVUTGPKWVGTUSRO-LIRRHRJNSA-N
MW349.44 g/mol
LogP2.89
Rot. Bonds5

About 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 97094926) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
PubChem CID97094926
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESC[C@H]1Cc2ccccc2[C@H]1NC(=O)NCCCc1nnc2ccccn12
InChIInChI=1S/C20H23N5O/c1-14-13-15-7-2-3-8-16(15)19(14)22-20(26)21-11-6-10-18-24-23-17-9-4-5-12-25(17)18/h2-5,7-9,12,14,19H,6,10-11,13H2,1H3,(H2,21,22,26)/t14-,19-/m0/s1
InChIKeyVUTGPKWVGTUSRO-LIRRHRJNSA-N
XLogP2.89
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111116927
1-(2-fluoroethyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 25051108
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111506246
1-[[(1R,2S)-2-methylcyclopropyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 94167814
2,6-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 91647175
4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63714986
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 100894390
3-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 119069048
2-pyrrolidin-3-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 56905504
1-(4-propan-2-ylphenyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 91947817
1-cyclopropyl-5-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 70737647
2-(4-ethylpiperazin-1-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131926706

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The IUPAC name of 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 97094926) is 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The canonical SMILES for 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is C[C@H]1Cc2ccccc2[C@H]1NC(=O)NCCCc1nnc2ccccn12.
What is the InChIKey of 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The InChIKey is VUTGPKWVGTUSRO-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-13-15-7-2-3-8-16(15)19(14)22-20(26)21-11-6-10-18-24-23-17-9-4-5-12-25(17)18/h2-5,7-9,12,14,19H,6,10-11,13H2,1H3,(H2,21,22,26)/t14-,19-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 349.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 97094926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).