2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid

C13H16N4O3S — CID 79488944

IUPAC2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(Cc1cccs1)N(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C13H16N4O3S/c1-9(6-10-4-3-5-21-10)16(2)13(20)11-7-17(15-14-11)8-12(18)19/h3-5,7,9H,6,8H2,1-2H3,(H,18,19)
InChIKeyDTKBIPFAGJOKTQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.13
Rot. Bonds6

About 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 79488944) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID79488944
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(Cc1cccs1)N(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C13H16N4O3S/c1-9(6-10-4-3-5-21-10)16(2)13(20)11-7-17(15-14-11)8-12(18)19/h3-5,7,9H,6,8H2,1-2H3,(H,18,19)
InChIKeyDTKBIPFAGJOKTQ-UHFFFAOYSA-N
XLogP1.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288982
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]benzoic acid
CID 79488943
6-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)pyridine-2-carboxamide
CID 113323652
2-amino-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 79494174
4-amino-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79470906
3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119191173
2-[[2-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 79488505
2-bromo-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 103755734
1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103251827
2-(2-hydroxyphenyl)-N-methyl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 96570370
4-hydrazinyl-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79487999

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid (CID 79488944) is 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid is CC(Cc1cccs1)N(C)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is DTKBIPFAGJOKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-9(6-10-4-3-5-21-10)16(2)13(20)11-7-17(15-14-11)8-12(18)19/h3-5,7,9H,6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 79488944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).