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

C14H17N3O2S2 — CID 106007512

IUPAC2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(Cn2c(SCC(=O)O)nnc2C2CC2)s1
InChIInChI=1S/C14H17N3O2S2/c1-2-10-5-6-11(21-10)7-17-13(9-3-4-9)15-16-14(17)20-8-12(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyIHVMHBACELRRJY-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.00
Rot. Bonds7

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

2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106007512) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106007512
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(Cn2c(SCC(=O)O)nnc2C2CC2)s1
InChIInChI=1S/C14H17N3O2S2/c1-2-10-5-6-11(21-10)7-17-13(9-3-4-9)15-16-14(17)20-8-12(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyIHVMHBACELRRJY-UHFFFAOYSA-N
XLogP3.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-cyclopropyl-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-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007507
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115990749
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106007512) is 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1ccc(Cn2c(SCC(=O)O)nnc2C2CC2)s1.
What is the InChIKey of 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IHVMHBACELRRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-2-10-5-6-11(21-10)7-17-13(9-3-4-9)15-16-14(17)20-8-12(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 323.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106007512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).