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

C12H14N4O3S — CID 66288982

IUPAC2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESCC(Cc1cccs1)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O3S/c1-8(5-9-3-2-4-20-9)13-12(19)10-6-16(15-14-10)7-11(17)18/h2-4,6,8H,5,7H2,1H3,(H,13,19)(H,17,18)
InChIKeyDUOSXOKXQJNIOZ-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.79
Rot. Bonds6

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

2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66288982) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66288982
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESCC(Cc1cccs1)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O3S/c1-8(5-9-3-2-4-20-9)13-12(19)10-6-16(15-14-10)7-11(17)18/h2-4,6,8H,5,7H2,1H3,(H,13,19)(H,17,18)
InChIKeyDUOSXOKXQJNIOZ-UHFFFAOYSA-N
XLogP0.79
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 79488944
1-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103251827
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288776
1-piperidin-4-yl-N-(1-thiophen-2-ylpropan-2-yl)triazole-4-carboxamide
CID 119722713
2-[4-(1-methoxypropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290810
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
CID 82949755
2-[4-[1-(furan-2-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66289994
methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
6-(methylamino)-N-(1-thiophen-2-ylpropan-2-yl)pyridine-2-carboxamide
CID 63296076
1-[2-(dimethylamino)-2-oxoethyl]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]triazole-4-carboxamide
CID 94813373

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid (CID 66288982) is 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid is CC(Cc1cccs1)NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is DUOSXOKXQJNIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8(5-9-3-2-4-20-9)13-12(19)10-6-16(15-14-10)7-11(17)18/h2-4,6,8H,5,7H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66288982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).