(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride

C12H25Cl2N5O — CID 119878824

IUPAC(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride
SMILESCC(C)n1cnnc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C12H23N5O.2ClH/c1-8(2)17-7-15-16-9(17)6-14-11(18)10(13)12(3,4)5;;/h7-8,10H,6,13H2,1-5H3,(H,14,18);2*1H/t10-;;/m1../s1
InChIKeyJPQAUTUNNFHNMT-YQFADDPSSA-N
MW326.27 g/mol
LogP1.69
Rot. Bonds4

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

(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride (PubChem CID 119878824) has the molecular formula C12H25Cl2N5O and a molecular weight of 326.27 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride
PubChem CID119878824
Molecular FormulaC12H25Cl2N5O
Molecular Weight326.27 g/mol
Exact Mass325.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride
SMILESCC(C)n1cnnc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C12H23N5O.2ClH/c1-8(2)17-7-15-16-9(17)6-14-11(18)10(13)12(3,4)5;;/h7-8,10H,6,13H2,1-5H3,(H,14,18);2*1H/t10-;;/m1../s1
InChIKeyJPQAUTUNNFHNMT-YQFADDPSSA-N
XLogP1.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride
CID 119878830
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 119878813
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 120596588
(2S)-2-amino-3,3-dimethyl-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]butanamide
CID 119891087
(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride
CID 154903527
4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115393954
1-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 62696425
(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 118774494
2-amino-3,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 76994588
(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride
CID 163341496
2-amino-3,3-dimethyl-N-(pyridazin-3-ylmethyl)butanamide
CID 106896139
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 56826347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride (CID 119878824) is (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride is CC(C)n1cnnc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride?
The InChIKey is JPQAUTUNNFHNMT-YQFADDPSSA-N. The full InChI is InChI=1S/C12H23N5O.2ClH/c1-8(2)17-7-15-16-9(17)6-14-11(18)10(13)12(3,4)5;;/h7-8,10H,6,13H2,1-5H3,(H,14,18);2*1H/t10-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride has a molecular weight of 326.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119878824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).