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

C14H13Cl2N7O2S — CID 6493345

IUPAC2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)nnc1SCC(=O)O
InChIInChI=1S/C14H13Cl2N7O2S/c1-22-12(18-19-14(22)26-7-13(24)25)5-11-17-21-23(20-11)6-8-2-3-9(15)4-10(8)16/h2-4H,5-7H2,1H3,(H,24,25)
InChIKeyROMGQMOMCXICKK-UHFFFAOYSA-N
MW414.28 g/mol
LogP1.92
Rot. Bonds7

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

2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 6493345) has the molecular formula C14H13Cl2N7O2S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID6493345
Molecular FormulaC14H13Cl2N7O2S
Molecular Weight414.28 g/mol
Exact Mass413.02
IUPAC Name2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)nnc1SCC(=O)O
InChIInChI=1S/C14H13Cl2N7O2S/c1-22-12(18-19-14(22)26-7-13(24)25)5-11-17-21-23(20-11)6-8-2-3-9(15)4-10(8)16/h2-4H,5-7H2,1H3,(H,24,25)
InChIKeyROMGQMOMCXICKK-UHFFFAOYSA-N
XLogP1.92
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 6493345) is 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ROMGQMOMCXICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N7O2S/c1-22-12(18-19-14(22)26-7-13(24)25)5-11-17-21-23(20-11)6-8-2-3-9(15)4-10(8)16/h2-4H,5-7H2,1H3,(H,24,25).
What are the key properties of 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 414.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 6493345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).