2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

C19H28N6O3S — CID 24501566

IUPAC2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCc1cccc(C)c1OCc1nnc(SC(C)C(=O)NC(=O)NC(C)(C)C)n1N
InChIInChI=1S/C19H28N6O3S/c1-11-8-7-9-12(2)15(11)28-10-14-23-24-18(25(14)20)29-13(3)16(26)21-17(27)22-19(4,5)6/h7-9,13H,10,20H2,1-6H3,(H2,21,22,26,27)
InChIKeyKIDZSJCHYCOCKG-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.29
Rot. Bonds6

About 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (PubChem CID 24501566) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
PubChem CID24501566
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCc1cccc(C)c1OCc1nnc(SC(C)C(=O)NC(=O)NC(C)(C)C)n1N
InChIInChI=1S/C19H28N6O3S/c1-11-8-7-9-12(2)15(11)28-10-14-23-24-18(25(14)20)29-13(3)16(26)21-17(27)22-19(4,5)6/h7-9,13H,10,20H2,1-6H3,(H2,21,22,26,27)
InChIKeyKIDZSJCHYCOCKG-UHFFFAOYSA-N
XLogP2.29
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24501567
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 24501533
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 24501530
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501526
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51237121
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782
(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-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55323644
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888277
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 74543595
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 43058510
(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 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (CID 24501566) is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is Cc1cccc(C)c1OCc1nnc(SC(C)C(=O)NC(=O)NC(C)(C)C)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is KIDZSJCHYCOCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S/c1-11-8-7-9-12(2)15(11)28-10-14-23-24-18(25(14)20)29-13(3)16(26)21-17(27)22-19(4,5)6/h7-9,13H,10,20H2,1-6H3,(H2,21,22,26,27).
What are the key properties of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 420.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 24501566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).