N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide

C15H17N5O2S — CID 60564011

IUPACN-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
SMILESC=CCn1nnnc1SCC(=O)c1ccc(NC(=O)CC)cc1
InChIInChI=1S/C15H17N5O2S/c1-3-9-20-15(17-18-19-20)23-10-13(21)11-5-7-12(8-6-11)16-14(22)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,22)
InChIKeyVBIZEQPBNZWSFR-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.18
Rot. Bonds8

About N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide

N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide (PubChem CID 60564011) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
PubChem CID60564011
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC NameN-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
SMILESC=CCn1nnnc1SCC(=O)c1ccc(NC(=O)CC)cc1
InChIInChI=1S/C15H17N5O2S/c1-3-9-20-15(17-18-19-20)23-10-13(21)11-5-7-12(8-6-11)16-14(22)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,22)
InChIKeyVBIZEQPBNZWSFR-UHFFFAOYSA-N
XLogP2.18
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
CID 60563802
1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 60563837
N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150680
N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 29385398
N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9151502
N-[4-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7713643
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 55996123
N-[4-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2470683
N-(4-acetamidophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 1239751
1-(4-fluorophenyl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
CID 3212925

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide (CID 60564011) is N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide is C=CCn1nnnc1SCC(=O)c1ccc(NC(=O)CC)cc1.
What is the InChIKey of N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide?
The InChIKey is VBIZEQPBNZWSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-3-9-20-15(17-18-19-20)23-10-13(21)11-5-7-12(8-6-11)16-14(22)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,22).
What are the key properties of N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide?
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide has a molecular weight of 331.40 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide is sourced from PubChem (CID 60564011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).