2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid

C14H19ClN4O2S — CID 138004156

IUPAC2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
SMILESCCCn1c(C)nnc1CN(CC(=O)O)Cc1ccc(Cl)s1
InChIInChI=1S/C14H19ClN4O2S/c1-3-6-19-10(2)16-17-13(19)8-18(9-14(20)21)7-11-4-5-12(15)22-11/h4-5H,3,6-9H2,1-2H3,(H,20,21)
InChIKeyJTPSOAIZVKPZIM-UHFFFAOYSA-N
MW342.85 g/mol
LogP2.80
Rot. Bonds8

About 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid

2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid (PubChem CID 138004156) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
PubChem CID138004156
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
SMILESCCCn1c(C)nnc1CN(CC(=O)O)Cc1ccc(Cl)s1
InChIInChI=1S/C14H19ClN4O2S/c1-3-6-19-10(2)16-17-13(19)8-18(9-14(20)21)7-11-4-5-12(15)22-11/h4-5H,3,6-9H2,1-2H3,(H,20,21)
InChIKeyJTPSOAIZVKPZIM-UHFFFAOYSA-N
XLogP2.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid with MolForge

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Related Compounds

2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 65064587
3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid
CID 62935076
2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid
CID 60834283
2-[(5-chlorothiophen-2-yl)methyl-propylamino]ethanol
CID 60692382
3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione
CID 55410580
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615665
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-4-(propylamino)benzamide
CID 62179777
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
4-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]benzamide
CID 34704743
2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 86908502
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926543

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid (CID 138004156) is 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid is CCCn1c(C)nnc1CN(CC(=O)O)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
The InChIKey is JTPSOAIZVKPZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2S/c1-3-6-19-10(2)16-17-13(19)8-18(9-14(20)21)7-11-4-5-12(15)22-11/h4-5H,3,6-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid?
2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid has a molecular weight of 342.85 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid is sourced from PubChem (CID 138004156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).