(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

C17H24N6O3S — CID 7630969

IUPAC(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCc1ccc(OCc2nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2N)c(C)c1
InChIInChI=1S/C17H24N6O3S/c1-9(2)14(15(24)20-16(18)25)27-17-22-21-13(23(17)19)8-26-12-6-5-10(3)7-11(12)4/h5-7,9,14H,8,19H2,1-4H3,(H3,18,20,24,25)/t14-/m1/s1
InChIKeyPJVOGDBMJQEEGR-CQSZACIVSA-N
MW392.49 g/mol
LogP1.50
Rot. Bonds7

About (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (PubChem CID 7630969) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
PubChem CID7630969
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCc1ccc(OCc2nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2N)c(C)c1
InChIInChI=1S/C17H24N6O3S/c1-9(2)14(15(24)20-16(18)25)27-17-22-21-13(23(17)19)8-26-12-6-5-10(3)7-11(12)4/h5-7,9,14H,8,19H2,1-4H3,(H3,18,20,24,25)/t14-/m1/s1
InChIKeyPJVOGDBMJQEEGR-CQSZACIVSA-N
XLogP1.50
TPSA138.15 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 ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide with MolForge

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Related Compounds

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 16542794
(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7630952
(2S)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8959064
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8959065
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8959069
ethyl N-[2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7630957
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 9062585
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)ethanone
CID 7630900
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501337
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501526
(2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7183732
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 7630925

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The IUPAC name of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (CID 7630969) is (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is Cc1ccc(OCc2nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2N)c(C)c1.
What is the InChIKey of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The InChIKey is PJVOGDBMJQEEGR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-9(2)14(15(24)20-16(18)25)27-17-22-21-13(23(17)19)8-26-12-6-5-10(3)7-11(12)4/h5-7,9,14H,8,19H2,1-4H3,(H3,18,20,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
(2R)-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide has a molecular weight of 392.49 g/mol, XLogP of 1.50, 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-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 7630969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).