2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H12N6O3S — CID 55201721

IUPAC2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cnnc1CCn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C9H12N6O3S/c1-14-5-10-11-6(14)2-3-15-8(18)12-13-9(15)19-4-7(16)17/h5H,2-4H2,1H3,(H,12,18)(H,16,17)
InChIKeyDDPWQJQNTHPASD-UHFFFAOYSA-N
MW284.30 g/mol
LogP-0.88
Rot. Bonds6

About 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55201721) has the molecular formula C9H12N6O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55201721
Molecular FormulaC9H12N6O3S
Molecular Weight284.30 g/mol
Exact Mass284.07
IUPAC Name2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cnnc1CCn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C9H12N6O3S/c1-14-5-10-11-6(14)2-3-15-8(18)12-13-9(15)19-4-7(16)17/h5H,2-4H2,1H3,(H,12,18)(H,16,17)
InChIKeyDDPWQJQNTHPASD-UHFFFAOYSA-N
XLogP-0.88
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63329977
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[[4-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114125661
2-[[5-oxo-4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113328129
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115991774
2-[[5-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79350789
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62117001
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[[5-oxo-4-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896008
2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896005
2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55201721) is 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1cnnc1CCn1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DDPWQJQNTHPASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3S/c1-14-5-10-11-6(14)2-3-15-8(18)12-13-9(15)19-4-7(16)17/h5H,2-4H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 284.30 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55201721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).