2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide

C20H29N5O2S — CID 46822354

IUPAC2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
SMILESCC(Sc1nnc(COc2ccc(C(C)C)cc2)n1N)C(=O)NC1CCCC1
InChIInChI=1S/C20H29N5O2S/c1-13(2)15-8-10-17(11-9-15)27-12-18-23-24-20(25(18)21)28-14(3)19(26)22-16-6-4-5-7-16/h8-11,13-14,16H,4-7,12,21H2,1-3H3,(H,22,26)
InChIKeyXBNGEOKFLUWYAW-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.23
Rot. Bonds8

About 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide

2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide (PubChem CID 46822354) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
PubChem CID46822354
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
SMILESCC(Sc1nnc(COc2ccc(C(C)C)cc2)n1N)C(=O)NC1CCCC1
InChIInChI=1S/C20H29N5O2S/c1-13(2)15-8-10-17(11-9-15)27-12-18-23-24-20(25(18)21)28-14(3)19(26)22-16-6-4-5-7-16/h8-11,13-14,16H,4-7,12,21H2,1-3H3,(H,22,26)
InChIKeyXBNGEOKFLUWYAW-UHFFFAOYSA-N
XLogP3.23
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7989827
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46827086
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9064495
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7647032
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7646992
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9064504
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24500214
3-cyclopentylsulfanyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 60617412
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 24500209
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 43015712
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 46822352

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide (CID 46822354) is 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide is CC(Sc1nnc(COc2ccc(C(C)C)cc2)n1N)C(=O)NC1CCCC1.
What is the InChIKey of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The InChIKey is XBNGEOKFLUWYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-13(2)15-8-10-17(11-9-15)27-12-18-23-24-20(25(18)21)28-14(3)19(26)22-16-6-4-5-7-16/h8-11,13-14,16H,4-7,12,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide has a molecular weight of 403.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide is sourced from PubChem (CID 46822354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).