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

C11H13N3O2S2 — CID 106007507

IUPAC2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(Cn2cnnc2SCC(=O)O)s1
InChIInChI=1S/C11H13N3O2S2/c1-2-8-3-4-9(18-8)5-14-7-12-13-11(14)17-6-10(15)16/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyYIADPCUZAATZKO-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.13
Rot. Bonds6

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

2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106007507) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106007507
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(Cn2cnnc2SCC(=O)O)s1
InChIInChI=1S/C11H13N3O2S2/c1-2-8-3-4-9(18-8)5-14-7-12-13-11(14)17-6-10(15)16/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyYIADPCUZAATZKO-UHFFFAOYSA-N
XLogP2.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63302526
2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106374584
2-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29064993
[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanol
CID 106003653
2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007512
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63306275
2-[[4-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555112
2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61410491
2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106007507) is 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1ccc(Cn2cnnc2SCC(=O)O)s1.
What is the InChIKey of 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YIADPCUZAATZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-2-8-3-4-9(18-8)5-14-7-12-13-11(14)17-6-10(15)16/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 283.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106007507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).