2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid

C12H13N5O4 — CID 138002058

IUPAC2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(NC(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C12H13N5O4/c18-9(19)5-17-6-13-12(15-17)14-11(20)10-7-3-1-2-4-8(7)21-16-10/h6H,1-5H2,(H,18,19)(H,14,15,20)
InChIKeyKCSDQBZSROTEAC-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.48
Rot. Bonds4

About 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid

2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 138002058) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid
PubChem CID138002058
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(NC(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C12H13N5O4/c18-9(19)5-17-6-13-12(15-17)14-11(20)10-7-3-1-2-4-8(7)21-16-10/h6H,1-5H2,(H,18,19)(H,14,15,20)
InChIKeyKCSDQBZSROTEAC-UHFFFAOYSA-N
XLogP0.48
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid with MolForge

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023709
N-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254539
N-(2-piperidin-1-ylpyrimidin-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 122298679
N-(5-methyl-1,2-oxazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3241508
N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254493
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid
CID 167981616
N-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 4053928
2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid
CID 138032490
N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3245435
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254362
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid (CID 138002058) is 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1cnc(NC(=O)c2noc3c2CCCC3)n1.
What is the InChIKey of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is KCSDQBZSROTEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c18-9(19)5-17-6-13-12(15-17)14-11(20)10-7-3-1-2-4-8(7)21-16-10/h6H,1-5H2,(H,18,19)(H,14,15,20).
What are the key properties of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid?
2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 291.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 138002058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).