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

C13H18ClN5O2 — CID 119319166

IUPAC(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)[C@H](C)N)n2)cc1.Cl
InChIInChI=1S/C13H17N5O2.ClH/c1-8(14)13(19)15-7-11-16-12(18-17-11)9-3-5-10(20-2)6-4-9;/h3-6,8H,7,14H2,1-2H3,(H,15,19)(H,16,17,18);1H/t8-;/m0./s1
InChIKeyJHIULSVWNSUOIS-QRPNPIFTSA-N
MW311.77 g/mol
LogP0.87
Rot. Bonds5

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

(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride (PubChem CID 119319166) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
PubChem CID119319166
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Name(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)[C@H](C)N)n2)cc1.Cl
InChIInChI=1S/C13H17N5O2.ClH/c1-8(14)13(19)15-7-11-16-12(18-17-11)9-3-5-10(20-2)6-4-9;/h3-6,8H,7,14H2,1-2H3,(H,15,19)(H,16,17,18);1H/t8-;/m0./s1
InChIKeyJHIULSVWNSUOIS-QRPNPIFTSA-N
XLogP0.87
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 119315527
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
CID 56524394
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56524665
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631147
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56524656
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56524289
2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 56524284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride (CID 119319166) is (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride is COc1ccc(-c2n[nH]c(CNC(=O)[C@H](C)N)n2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride?
The InChIKey is JHIULSVWNSUOIS-QRPNPIFTSA-N. The full InChI is InChI=1S/C13H17N5O2.ClH/c1-8(14)13(19)15-7-11-16-12(18-17-11)9-3-5-10(20-2)6-4-9;/h3-6,8H,7,14H2,1-2H3,(H,15,19)(H,16,17,18);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride?
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 119319166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).