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

C18H27N5O2S — CID 9064495

IUPAC(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)Sc1nnc(COc2ccc(C(C)C)cc2)n1N
InChIInChI=1S/C18H27N5O2S/c1-5-10-20-17(24)13(4)26-18-22-21-16(23(18)19)11-25-15-8-6-14(7-9-15)12(2)3/h6-9,12-13H,5,10-11,19H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyODLLYHRBSBQCNZ-CYBMUJFWSA-N
MW377.51 g/mol
LogP2.70
Rot. Bonds9

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

(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (PubChem CID 9064495) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
PubChem CID9064495
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)Sc1nnc(COc2ccc(C(C)C)cc2)n1N
InChIInChI=1S/C18H27N5O2S/c1-5-10-20-17(24)13(4)26-18-22-21-16(23(18)19)11-25-15-8-6-14(7-9-15)12(2)3/h6-9,12-13H,5,10-11,19H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyODLLYHRBSBQCNZ-CYBMUJFWSA-N
XLogP2.70
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7647032
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24500214
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46822354
(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-(3,4-dimethoxyphenyl)propanamide
CID 24500209
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 46822352
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55421086
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46827086
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 27564014
(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7989827

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (CID 9064495) is (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is CCCNC(=O)[C@@H](C)Sc1nnc(COc2ccc(C(C)C)cc2)n1N.
What is the InChIKey of (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The InChIKey is ODLLYHRBSBQCNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-5-10-20-17(24)13(4)26-18-22-21-16(23(18)19)11-25-15-8-6-14(7-9-15)12(2)3/h6-9,12-13H,5,10-11,19H2,1-4H3,(H,20,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide has a molecular weight of 377.51 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is sourced from PubChem (CID 9064495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).