(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride

C12H24ClN5O — CID 154903527

IUPAC(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride
SMILESCCC[C@H](N)C(=O)NCCc1nncn1C(C)C.Cl
InChIInChI=1S/C12H23N5O.ClH/c1-4-5-10(13)12(18)14-7-6-11-16-15-8-17(11)9(2)3;/h8-10H,4-7,13H2,1-3H3,(H,14,18);1H/t10-;/m0./s1
InChIKeyQHBXRZHPYOEXFZ-PPHPATTJSA-N
MW289.81 g/mol
LogP1.07
Rot. Bonds7

About (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride

(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride (PubChem CID 154903527) has the molecular formula C12H24ClN5O and a molecular weight of 289.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride
PubChem CID154903527
Molecular FormulaC12H24ClN5O
Molecular Weight289.81 g/mol
Exact Mass289.17
IUPAC Name(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride
SMILESCCC[C@H](N)C(=O)NCCc1nncn1C(C)C.Cl
InChIInChI=1S/C12H23N5O.ClH/c1-4-5-10(13)12(18)14-7-6-11-16-15-8-17(11)9(2)3;/h8-10H,4-7,13H2,1-3H3,(H,14,18);1H/t10-;/m0./s1
InChIKeyQHBXRZHPYOEXFZ-PPHPATTJSA-N
XLogP1.07
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 118774494
2-amino-3-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanamide;dihydrochloride
CID 119878830
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 103797782
2-amino-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]pentanamide
CID 119891069
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926
1-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]piperidine-1,3-dicarboxamide
CID 121496252
2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanediamide
CID 63330292
2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 63239940
1-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 62696425
2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115876465
(2S)-2-amino-N-(2-pyridin-4-ylethyl)pentanamide
CID 107568774
4-(2-hydroxypropan-2-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 167819502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride (CID 154903527) is (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride is CCC[C@H](N)C(=O)NCCc1nncn1C(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride?
The InChIKey is QHBXRZHPYOEXFZ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H23N5O.ClH/c1-4-5-10(13)12(18)14-7-6-11-16-15-8-17(11)9(2)3;/h8-10H,4-7,13H2,1-3H3,(H,14,18);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride?
(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride has a molecular weight of 289.81 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide;hydrochloride is sourced from PubChem (CID 154903527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).