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

C17H24N6O3S — CID 7647032

IUPAC(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccc(C(C)C)cc2)n1N
InChIInChI=1S/C17H24N6O3S/c1-10(2)12-5-7-13(8-6-12)26-9-14-21-22-17(23(14)18)27-11(3)15(24)20-16(25)19-4/h5-8,10-11H,9,18H2,1-4H3,(H2,19,20,24,25)/t11-/m1/s1
InChIKeyHZJIHOIIALDSRR-LLVKDONJSA-N
MW392.49 g/mol
LogP1.63
Rot. Bonds7

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

(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 7647032) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID7647032
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccc(C(C)C)cc2)n1N
InChIInChI=1S/C17H24N6O3S/c1-10(2)12-5-7-13(8-6-12)26-9-14-21-22-17(23(14)18)27-11(3)15(24)20-16(25)19-4/h5-8,10-11H,9,18H2,1-4H3,(H2,19,20,24,25)/t11-/m1/s1
InChIKeyHZJIHOIIALDSRR-LLVKDONJSA-N
XLogP1.63
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9064495
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46822354
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24500214
(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-cyclopropyl-2-phenylacetamide
CID 46827086
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16506218
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952
(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7989827
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818069

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-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 7647032) is (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=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-(methylcarbamoyl)propanamide?
The InChIKey is HZJIHOIIALDSRR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-10(2)12-5-7-13(8-6-12)26-9-14-21-22-17(23(14)18)27-11(3)15(24)20-16(25)19-4/h5-8,10-11H,9,18H2,1-4H3,(H2,19,20,24,25)/t11-/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-(methylcarbamoyl)propanamide?
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 392.49 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(methylcarbamoyl)propanamide is sourced from PubChem (CID 7647032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).