2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H16ClN3O2S — CID 115392087

IUPAC2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Cl)cc(-c2nnc(SCC(=O)O)n2C(C)C)c1
InChIInChI=1S/C14H16ClN3O2S/c1-8(2)18-13(10-4-9(3)5-11(15)6-10)16-17-14(18)21-7-12(19)20/h4-6,8H,7H2,1-3H3,(H,19,20)
InChIKeyIKLSTMWMJZEDNR-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.66
Rot. Bonds5

About 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392087) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392087
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Cl)cc(-c2nnc(SCC(=O)O)n2C(C)C)c1
InChIInChI=1S/C14H16ClN3O2S/c1-8(2)18-13(10-4-9(3)5-11(15)6-10)16-17-14(18)21-7-12(19)20/h4-6,8H,7H2,1-3H3,(H,19,20)
InChIKeyIKLSTMWMJZEDNR-UHFFFAOYSA-N
XLogP3.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-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-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[5-(5-bromo-3-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391954
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[5-(4,5-dimethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391968
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392019
2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107939444
2-[[4-propan-2-yl-5-(thiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391931
2-[[5-(2-fluoro-4-hydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136751676
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391965
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392087) is 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(Cl)cc(-c2nnc(SCC(=O)O)n2C(C)C)c1.
What is the InChIKey of 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IKLSTMWMJZEDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-8(2)18-13(10-4-9(3)5-11(15)6-10)16-17-14(18)21-7-12(19)20/h4-6,8H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 325.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).