4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid

C13H16N6O3S — CID 122078184

IUPAC4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESCSc1nnnn1-c1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H16N6O3S/c1-23-13-16-17-18-19(13)10-5-2-4-9(8-10)15-12(22)14-7-3-6-11(20)21/h2,4-5,8H,3,6-7H2,1H3,(H,20,21)(H2,14,15,22)
InChIKeyHAOZPVQDAVIIJL-UHFFFAOYSA-N
MW336.38 g/mol
LogP1.37
Rot. Bonds7

About 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid

4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122078184) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
PubChem CID122078184
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESCSc1nnnn1-c1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H16N6O3S/c1-23-13-16-17-18-19(13)10-5-2-4-9(8-10)15-12(22)14-7-3-6-11(20)21/h2,4-5,8H,3,6-7H2,1H3,(H,20,21)(H2,14,15,22)
InChIKeyHAOZPVQDAVIIJL-UHFFFAOYSA-N
XLogP1.37
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]-N-propylpropanamide
CID 94786814
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
1-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 166180390
1-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]urea
CID 51946012
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
2-(2-chlorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]acetamide
CID 38681198
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-thiophen-2-ylpropanamide
CID 38682016
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 55608809
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1-phenylcyclobutane-1-carboxamide
CID 134034450
3-(dimethylamino)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679896
2-(2-chloro-6-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]acetamide
CID 38679864

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid (CID 122078184) is 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid is CSc1nnnn1-c1cccc(NC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is HAOZPVQDAVIIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c1-23-13-16-17-18-19(13)10-5-2-4-9(8-10)15-12(22)14-7-3-6-11(20)21/h2,4-5,8H,3,6-7H2,1H3,(H,20,21)(H2,14,15,22).
What are the key properties of 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid?
4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 336.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122078184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).