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

C12H25Cl2N5O — CID 119878830

IUPAC2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride
SMILESCCC(C)C(N)C(=O)NCc1nncn1C(C)C.Cl.Cl
InChIInChI=1S/C12H23N5O.2ClH/c1-5-9(4)11(13)12(18)14-6-10-16-15-7-17(10)8(2)3;;/h7-9,11H,5-6,13H2,1-4H3,(H,14,18);2*1H
InChIKeyBFBQJIWUYMPVFN-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.69
Rot. Bonds6

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

2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride (PubChem CID 119878830) has the molecular formula C12H25Cl2N5O and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride
PubChem CID119878830
Molecular FormulaC12H25Cl2N5O
Molecular Weight326.27 g/mol
Exact Mass325.14
IUPAC Name2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride
SMILESCCC(C)C(N)C(=O)NCc1nncn1C(C)C.Cl.Cl
InChIInChI=1S/C12H23N5O.2ClH/c1-5-9(4)11(13)12(18)14-6-10-16-15-7-17(10)8(2)3;;/h7-9,11H,5-6,13H2,1-4H3,(H,14,18);2*1H
InChIKeyBFBQJIWUYMPVFN-UHFFFAOYSA-N
XLogP1.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpentanamide
CID 103813831
(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride
CID 119878824
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 119878813
2-amino-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 103951204
(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 118774494
(2S)-2-amino-3-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pentanamide
CID 61275748
1-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 62696425
(2S)-2-amino-N-[(2-tert-butyltetrazol-5-yl)methyl]-3-methylpentanamide
CID 67291787
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
(2S,3S)-2-amino-3-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide
CID 61283871
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 120596588

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride?
The IUPAC name of 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride (CID 119878830) is 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride is CCC(C)C(N)C(=O)NCc1nncn1C(C)C.Cl.Cl.
What is the InChIKey of 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride?
The InChIKey is BFBQJIWUYMPVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O.2ClH/c1-5-9(4)11(13)12(18)14-6-10-16-15-7-17(10)8(2)3;;/h7-9,11H,5-6,13H2,1-4H3,(H,14,18);2*1H.
What are the key properties of 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride?
2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride has a molecular weight of 326.27 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride is sourced from PubChem (CID 119878830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).