2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H10N6O2S — CID 114112140

IUPAC2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1Cc1ccncn1
InChIInChI=1S/C9H10N6O2S/c10-8-13-14-9(18-4-7(16)17)15(8)3-6-1-2-11-5-12-6/h1-2,5H,3-4H2,(H2,10,13)(H,16,17)
InChIKeyCAWKVJJWCROCHW-UHFFFAOYSA-N
MW266.29 g/mol
LogP-0.12
Rot. Bonds5

About 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114112140) has the molecular formula C9H10N6O2S and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114112140
Molecular FormulaC9H10N6O2S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Name2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1Cc1ccncn1
InChIInChI=1S/C9H10N6O2S/c10-8-13-14-9(18-4-7(16)17)15(8)3-6-1-2-11-5-12-6/h1-2,5H,3-4H2,(H2,10,13)(H,16,17)
InChIKeyCAWKVJJWCROCHW-UHFFFAOYSA-N
XLogP-0.12
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-amino-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572197
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573917
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041
2-[[5-amino-4-[2-(5-bromothiophen-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114139711
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573474

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114112140) is 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1Cc1ccncn1.
What is the InChIKey of 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CAWKVJJWCROCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2S/c10-8-13-14-9(18-4-7(16)17)15(8)3-6-1-2-11-5-12-6/h1-2,5H,3-4H2,(H2,10,13)(H,16,17).
What are the key properties of 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 266.29 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114112140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).