2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid

C11H10N6O2S — CID 115457853

IUPAC2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ncnc3sccc23)nn1
InChIInChI=1S/C11H10N6O2S/c18-9(19)5-17-4-7(15-16-17)3-12-10-8-1-2-20-11(8)14-6-13-10/h1-2,4,6H,3,5H2,(H,18,19)(H,12,13,14)
InChIKeyYAUMGRXCDVHRLY-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.98
Rot. Bonds5

About 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457853) has the molecular formula C11H10N6O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115457853
Molecular FormulaC11H10N6O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ncnc3sccc23)nn1
InChIInChI=1S/C11H10N6O2S/c18-9(19)5-17-4-7(15-16-17)3-12-10-8-1-2-20-11(8)14-6-13-10/h1-2,4,6H,3,5H2,(H,18,19)(H,12,13,14)
InChIKeyYAUMGRXCDVHRLY-UHFFFAOYSA-N
XLogP0.98
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457928
N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 49430878
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl carbamate
CID 83204037
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
CID 114788647
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457934
N-[2-(triazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 113374878
2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698974
2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457665
2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457843

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid (CID 115457853) is 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNc2ncnc3sccc23)nn1.
What is the InChIKey of 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is YAUMGRXCDVHRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2S/c18-9(19)5-17-4-7(15-16-17)3-12-10-8-1-2-20-11(8)14-6-13-10/h1-2,4,6H,3,5H2,(H,18,19)(H,12,13,14).
What are the key properties of 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 290.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).