(2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride

C15H22ClN5O — CID 119273805

IUPAC(2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1n[nH]c(-c2ccc(C(C)(C)C)cc2)n1.Cl
InChIInChI=1S/C15H21N5O.ClH/c1-9(16)13(21)18-14-17-12(19-20-14)10-5-7-11(8-6-10)15(2,3)4;/h5-9H,16H2,1-4H3,(H2,17,18,19,20,21);1H/t9-;/m0./s1
InChIKeyIEDUFCBWJNCGFL-FVGYRXGTSA-N
MW323.83 g/mol
LogP2.48
Rot. Bonds3

About (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride

(2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride (PubChem CID 119273805) has the molecular formula C15H22ClN5O and a molecular weight of 323.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride
PubChem CID119273805
Molecular FormulaC15H22ClN5O
Molecular Weight323.83 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1n[nH]c(-c2ccc(C(C)(C)C)cc2)n1.Cl
InChIInChI=1S/C15H21N5O.ClH/c1-9(16)13(21)18-14-17-12(19-20-14)10-5-7-11(8-6-10)15(2,3)4;/h5-9H,16H2,1-4H3,(H2,17,18,19,20,21);1H/t9-;/m0./s1
InChIKeyIEDUFCBWJNCGFL-FVGYRXGTSA-N
XLogP2.48
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]pentanamide;hydrochloride
CID 120559402
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CID 119694330
N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
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N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-2-fluorobenzamide
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(2S)-2-(4-methylphenoxy)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]propanamide
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N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide
CID 9246011
N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethylpropanamide
CID 58561988
(2S)-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide
CID 9246906
N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 3057114
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-naphthalen-1-ylacetamide
CID 9247060
2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
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2-amino-N-(4-pyridin-4-ylphenyl)propanamide
CID 110460098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride (CID 119273805) is (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride is C[C@H](N)C(=O)Nc1n[nH]c(-c2ccc(C(C)(C)C)cc2)n1.Cl.
What is the InChIKey of (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
The InChIKey is IEDUFCBWJNCGFL-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H21N5O.ClH/c1-9(16)13(21)18-14-17-12(19-20-14)10-5-7-11(8-6-10)15(2,3)4;/h5-9H,16H2,1-4H3,(H2,17,18,19,20,21);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride?
(2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride has a molecular weight of 323.83 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 119273805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).