4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride

C13H18ClN5O2S — CID 17158726

IUPAC4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
SMILESCl.Cn1nnnc1SCCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17N5O2S.ClH/c1-18-13(15-16-17-18)21-8-2-7-14-9-10-3-5-11(6-4-10)12(19)20;/h3-6,14H,2,7-9H2,1H3,(H,19,20);1H
InChIKeyOPZZTCZXGJUIND-UHFFFAOYSA-N
MW343.84 g/mol
LogP1.60
Rot. Bonds8

About 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride

4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17158726) has the molecular formula C13H18ClN5O2S and a molecular weight of 343.84 g/mol. Its IUPAC name is 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
PubChem CID17158726
Molecular FormulaC13H18ClN5O2S
Molecular Weight343.84 g/mol
Exact Mass343.09
IUPAC Name4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
SMILESCl.Cn1nnnc1SCCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17N5O2S.ClH/c1-18-13(15-16-17-18)21-8-2-7-14-9-10-3-5-11(6-4-10)12(19)20;/h3-6,14H,2,7-9H2,1H3,(H,19,20);1H
InChIKeyOPZZTCZXGJUIND-UHFFFAOYSA-N
XLogP1.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride (CID 17158726) is 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride is Cl.Cn1nnnc1SCCCNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is OPZZTCZXGJUIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S.ClH/c1-18-13(15-16-17-18)21-8-2-7-14-9-10-3-5-11(6-4-10)12(19)20;/h3-6,14H,2,7-9H2,1H3,(H,19,20);1H.
What are the key properties of 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride?
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 343.84 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17158726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).