2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C9H11N5O2S — CID 62117001

IUPAC2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCn1cnnc1Cn1ccnc1SCC(=O)O
InChIInChI=1S/C9H11N5O2S/c1-13-6-11-12-7(13)4-14-3-2-10-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyKZUZNPNWDXSQEI-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.24
Rot. Bonds5

About 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 62117001) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID62117001
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCn1cnnc1Cn1ccnc1SCC(=O)O
InChIInChI=1S/C9H11N5O2S/c1-13-6-11-12-7(13)4-14-3-2-10-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyKZUZNPNWDXSQEI-UHFFFAOYSA-N
XLogP0.24
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 80688800
2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106405219
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
N-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-amine
CID 106569980
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
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-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
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
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 62117001) is 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is Cn1cnnc1Cn1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KZUZNPNWDXSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-13-6-11-12-7(13)4-14-3-2-10-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 253.29 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62117001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).