1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid

C12H19FN4O4 — CID 103120430

IUPAC1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C12H19FN4O4/c1-12(2,3)21-11(20)14-7-8-9(10(18)19)15-16-17(8)6-4-5-13/h4-7H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyAWSIAWUICMAKQV-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.36
Rot. Bonds6

About 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid

1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (PubChem CID 103120430) has the molecular formula C12H19FN4O4 and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
PubChem CID103120430
Molecular FormulaC12H19FN4O4
Molecular Weight302.31 g/mol
Exact Mass302.14
IUPAC Name1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C12H19FN4O4/c1-12(2,3)21-11(20)14-7-8-9(10(18)19)15-16-17(8)6-4-5-13/h4-7H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyAWSIAWUICMAKQV-UHFFFAOYSA-N
XLogP1.36
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 124490917
4-({[(tert-butoxy)carbonyl]amino}methyl)-1-methyl-1H-1,2,3-triazole-5-carboxylic acid
CID 132398566
5-methyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
CID 124490916
5-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103120470
5-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 103120548
1-(2,2-Difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120762
1-(2-Fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120875
Ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103120979
Ethyl 1-(2,2-difluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121225
Ethyl 1-(2-fluoroethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121257
5-(Aminomethyl)-1-(3-fluoropropyl)triazole-4-carboxylic acid
CID 103121507
5-(Aminomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 103121566

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (CID 103120430) is 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCCF.
What is the InChIKey of 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The InChIKey is AWSIAWUICMAKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O4/c1-12(2,3)21-11(20)14-7-8-9(10(18)19)15-16-17(8)6-4-5-13/h4-7H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103120430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).