5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid

C19H16N4O2S2 — CID 28914924

IUPAC5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCc1ccc(C(=O)O)s1
InChIInChI=1S/C19H16N4O2S2/c20-23-17(10-13-6-3-5-12-4-1-2-7-15(12)13)21-22-19(23)26-11-14-8-9-16(27-14)18(24)25/h1-9H,10-11,20H2,(H,24,25)
InChIKeyGBQMOTCRQLGAOE-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.79
Rot. Bonds6

About 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid

5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 28914924) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID28914924
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCc1ccc(C(=O)O)s1
InChIInChI=1S/C19H16N4O2S2/c20-23-17(10-13-6-3-5-12-4-1-2-7-15(12)13)21-22-19(23)26-11-14-8-9-16(27-14)18(24)25/h1-9H,10-11,20H2,(H,24,25)
InChIKeyGBQMOTCRQLGAOE-UHFFFAOYSA-N
XLogP3.79
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240691
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 2524080
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2409869
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2456929
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459890
3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 3490575
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459885
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169909
(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 98555600
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 4797364
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2410571

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid (CID 28914924) is 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid is Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is GBQMOTCRQLGAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c20-23-17(10-13-6-3-5-12-4-1-2-7-15(12)13)21-22-19(23)26-11-14-8-9-16(27-14)18(24)25/h1-9H,10-11,20H2,(H,24,25).
What are the key properties of 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 396.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 28914924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).