(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride

C13H26ClN5OS — CID 163341496

IUPAC(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride
SMILESCSC(C)(C)[C@H](N)C(=O)N(C)Cc1nncn1C(C)C.Cl
InChIInChI=1S/C13H25N5OS.ClH/c1-9(2)18-8-15-16-10(18)7-17(5)12(19)11(14)13(3,4)20-6;/h8-9,11H,7,14H2,1-6H3;1H/t11-;/m1./s1
InChIKeyXZQIUFWQBFMDSG-RFVHGSKJSA-N
MW335.91 g/mol
LogP1.71
Rot. Bonds6

About (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride

(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride (PubChem CID 163341496) has the molecular formula C13H26ClN5OS and a molecular weight of 335.91 g/mol. Its IUPAC name is (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride
PubChem CID163341496
Molecular FormulaC13H26ClN5OS
Molecular Weight335.91 g/mol
Exact Mass335.15
IUPAC Name(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride
SMILESCSC(C)(C)[C@H](N)C(=O)N(C)Cc1nncn1C(C)C.Cl
InChIInChI=1S/C13H25N5OS.ClH/c1-9(2)18-8-15-16-10(18)7-17(5)12(19)11(14)13(3,4)20-6;/h8-9,11H,7,14H2,1-6H3;1H/t11-;/m1./s1
InChIKeyXZQIUFWQBFMDSG-RFVHGSKJSA-N
XLogP1.71
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.91
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride
CID 119878824
(5R)-N-methyl-3-propan-2-yl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95199588
trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 56754710
1-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 62696425
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 70725571
2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride
CID 119878830
(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 121499189
4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115393954
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 166617991
4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide
CID 46982979
1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 122571066
(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride
CID 154903527

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride (CID 163341496) is (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride is CSC(C)(C)[C@H](N)C(=O)N(C)Cc1nncn1C(C)C.Cl.
What is the InChIKey of (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride?
The InChIKey is XZQIUFWQBFMDSG-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H25N5OS.ClH/c1-9(2)18-8-15-16-10(18)7-17(5)12(19)11(14)13(3,4)20-6;/h8-9,11H,7,14H2,1-6H3;1H/t11-;/m1./s1.
What are the key properties of (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride?
(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride has a molecular weight of 335.91 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 163341496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).