2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid

C10H17N5O3 — CID 82949755

IUPAC2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
SMILESCC(CN(C)C)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C10H17N5O3/c1-7(4-14(2)3)11-10(18)8-5-15(13-12-8)6-9(16)17/h5,7H,4,6H2,1-3H3,(H,11,18)(H,16,17)
InChIKeyLLXPWEKJPTWWDP-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.96
Rot. Bonds6

About 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 82949755) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID82949755
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
SMILESCC(CN(C)C)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C10H17N5O3/c1-7(4-14(2)3)11-10(18)8-5-15(13-12-8)6-9(16)17/h5,7H,4,6H2,1-3H3,(H,11,18)(H,16,17)
InChIKeyLLXPWEKJPTWWDP-UHFFFAOYSA-N
XLogP-0.96
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288776
2-[4-(1-methoxypropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290810
2-[4-(1-thiophen-2-ylpropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288982
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
2-[4-[1-(furan-2-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66289994
2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
CID 106021479
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
2-[4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290632
2-[4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289591
1-benzyl-N-[2-(dimethylamino)-1-phenylethyl]triazole-4-carboxamide
CID 86917770
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567
2-[4-[methyl(2-propan-2-yloxyethyl)carbamoyl]triazol-1-yl]acetic acid
CID 81062076

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid (CID 82949755) is 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid is CC(CN(C)C)NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is LLXPWEKJPTWWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-7(4-14(2)3)11-10(18)8-5-15(13-12-8)6-9(16)17/h5,7H,4,6H2,1-3H3,(H,11,18)(H,16,17).
What are the key properties of 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 255.28 g/mol, XLogP of -0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 82949755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).