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

C14H16ClN3O2S — CID 62532418

IUPAC2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2S/c1-9(2)13-16-17-14(21-8-12(19)20)18(13)7-10-4-3-5-11(15)6-10/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyMPPQKMVEVAVBOL-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.28
Rot. Bonds6

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

2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62532418) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62532418
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2S/c1-9(2)13-16-17-14(21-8-12(19)20)18(13)7-10-4-3-5-11(15)6-10/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyMPPQKMVEVAVBOL-UHFFFAOYSA-N
XLogP3.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393092
3-[(3-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717356
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62847746
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296107
2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
CID 56694766
2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61028929
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 2129147
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62532418) is 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MPPQKMVEVAVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-9(2)13-16-17-14(21-8-12(19)20)18(13)7-10-4-3-5-11(15)6-10/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 325.82 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62532418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).