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

C10H14N6O2S — CID 114129813

IUPAC2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cnn(CCn2c(N)nnc2SCC(=O)O)c1
InChIInChI=1S/C10H14N6O2S/c1-7-4-12-15(5-7)2-3-16-9(11)13-14-10(16)19-6-8(17)18/h4-5H,2-3,6H2,1H3,(H2,11,13)(H,17,18)
InChIKeySXGLQKOIUZHFHX-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.24
Rot. Bonds6

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

2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114129813) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114129813
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cnn(CCn2c(N)nnc2SCC(=O)O)c1
InChIInChI=1S/C10H14N6O2S/c1-7-4-12-15(5-7)2-3-16-9(11)13-14-10(16)19-6-8(17)18/h4-5H,2-3,6H2,1H3,(H2,11,13)(H,17,18)
InChIKeySXGLQKOIUZHFHX-UHFFFAOYSA-N
XLogP0.24
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573474
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
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-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
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-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102807483

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114129813) is 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cnn(CCn2c(N)nnc2SCC(=O)O)c1.
What is the InChIKey of 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SXGLQKOIUZHFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-7-4-12-15(5-7)2-3-16-9(11)13-14-10(16)19-6-8(17)18/h4-5H,2-3,6H2,1H3,(H2,11,13)(H,17,18).
What are the key properties of 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 282.33 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).