methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate

C18H18N4O3S — CID 134033627

IUPACmethyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cn(Cc2ccccc2)nn1)c1cccs1
InChIInChI=1S/C18H18N4O3S/c1-25-17(23)10-14(16-8-5-9-26-16)19-18(24)15-12-22(21-20-15)11-13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3,(H,19,24)
InChIKeyWFJVBTNPIDJWJB-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.42
Rot. Bonds7

About methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 134033627) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID134033627
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Namemethyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cn(Cc2ccccc2)nn1)c1cccs1
InChIInChI=1S/C18H18N4O3S/c1-25-17(23)10-14(16-8-5-9-26-16)19-18(24)15-12-22(21-20-15)11-13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3,(H,19,24)
InChIKeyWFJVBTNPIDJWJB-UHFFFAOYSA-N
XLogP2.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-[2-(dimethylamino)-1-phenylethyl]triazole-4-carboxamide
CID 86917770
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
1-[2-(dimethylamino)-2-oxoethyl]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]triazole-4-carboxamide
CID 94813373
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
methyl 3-[(2-chlorofuran-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 106686047
N-(1-amino-4-methylpentan-2-yl)-1-benzyltriazole-4-carboxamide;hydrochloride
CID 119587268
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl 3-[[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 42945684
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 134033627) is methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1cn(Cc2ccccc2)nn1)c1cccs1.
What is the InChIKey of methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is WFJVBTNPIDJWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-25-17(23)10-14(16-8-5-9-26-16)19-18(24)15-12-22(21-20-15)11-13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3,(H,19,24).
What are the key properties of methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 370.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 134033627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).