2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid

C9H10N6O2 — CID 115457928

IUPAC2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ccncn2)nn1
InChIInChI=1S/C9H10N6O2/c16-9(17)5-15-4-7(13-14-15)3-11-8-1-2-10-6-12-8/h1-2,4,6H,3,5H2,(H,16,17)(H,10,11,12)
InChIKeyAPNGYHIWSXHGOW-UHFFFAOYSA-N
MW234.22 g/mol
LogP-0.24
Rot. Bonds5

About 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457928) has the molecular formula C9H10N6O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115457928
Molecular FormulaC9H10N6O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ccncn2)nn1
InChIInChI=1S/C9H10N6O2/c16-9(17)5-15-4-7(13-14-15)3-11-8-1-2-10-6-12-8/h1-2,4,6H,3,5H2,(H,16,17)(H,10,11,12)
InChIKeyAPNGYHIWSXHGOW-UHFFFAOYSA-N
XLogP-0.24
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457843
2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[4-[[(6-ethoxypyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457841
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[[(6-methoxycarbonylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457844
2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457853
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
CID 114788647
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid (CID 115457928) is 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNc2ccncn2)nn1.
What is the InChIKey of 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is APNGYHIWSXHGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2/c16-9(17)5-15-4-7(13-14-15)3-11-8-1-2-10-6-12-8/h1-2,4,6H,3,5H2,(H,16,17)(H,10,11,12).
What are the key properties of 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 234.22 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).