methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride

C20H22ClN5O3 — CID 19032615

IUPACmethyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2c(C)nn(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H21N5O3.ClH/c1-13-23-25(17-8-3-14(4-9-17)5-12-18(26)28-2)20(27)24(13)16-10-6-15(7-11-16)19(21)22;/h3-4,6-11H,5,12H2,1-2H3,(H3,21,22);1H
InChIKeyWOVKFIPNVXCGRL-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.14
Rot. Bonds6

About methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride

methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride (PubChem CID 19032615) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
PubChem CID19032615
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Namemethyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2c(C)nn(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H21N5O3.ClH/c1-13-23-25(17-8-3-14(4-9-17)5-12-18(26)28-2)20(27)24(13)16-10-6-15(7-11-16)19(21)22;/h3-4,6-11H,5,12H2,1-2H3,(H3,21,22);1H
InChIKeyWOVKFIPNVXCGRL-UHFFFAOYSA-N
XLogP2.14
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
CID 22098645
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
CID 70077556
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
(5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70076307
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70076548
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride (CID 19032615) is methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-n2c(C)nn(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1.
What is the InChIKey of methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride?
The InChIKey is WOVKFIPNVXCGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.ClH/c1-13-23-25(17-8-3-14(4-9-17)5-12-18(26)28-2)20(27)24(13)16-10-6-15(7-11-16)19(21)22;/h3-4,6-11H,5,12H2,1-2H3,(H3,21,22);1H.
What are the key properties of methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride?
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 19032615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).