4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C14H17N3O4S — CID 8900793

IUPAC4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCOCCCn1c(SCc2ccc(C(=O)O)cc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O4S/c1-21-8-2-7-17-13(20)15-16-14(17)22-9-10-3-5-11(6-4-10)12(18)19/h3-6H,2,7-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyNHQQIFSGLNZPBB-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.60
Rot. Bonds8

About 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 8900793) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID8900793
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCOCCCn1c(SCc2ccc(C(=O)O)cc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O4S/c1-21-8-2-7-17-13(20)15-16-14(17)22-9-10-3-5-11(6-4-10)12(18)19/h3-6H,2,7-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyNHQQIFSGLNZPBB-UHFFFAOYSA-N
XLogP1.60
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 8900793) is 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is COCCCn1c(SCc2ccc(C(=O)O)cc2)n[nH]c1=O.
What is the InChIKey of 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is NHQQIFSGLNZPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-21-8-2-7-17-13(20)15-16-14(17)22-9-10-3-5-11(6-4-10)12(18)19/h3-6H,2,7-9H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 323.37 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 8900793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).