N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

C12H12ClN5OS — CID 16648821

IUPACN-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN5OS/c1-2-7-18-12(15-16-17-18)20-8-11(19)14-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,19)
InChIKeyWVVAQRRMEVUDIS-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.24
Rot. Bonds6

About N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (PubChem CID 16648821) has the molecular formula C12H12ClN5OS and a molecular weight of 309.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
PubChem CID16648821
Molecular FormulaC12H12ClN5OS
Molecular Weight309.78 g/mol
Exact Mass309.05
IUPAC NameN-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN5OS/c1-2-7-18-12(15-16-17-18)20-8-11(19)14-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,19)
InChIKeyWVVAQRRMEVUDIS-UHFFFAOYSA-N
XLogP2.24
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150680
N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9151502
N-(2,4-dichlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150641
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
CID 60564011
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 55996123
N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60563768
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 892114
N-(4-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814769
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
N-(4-acetamidophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 1239751
N-(2,5-dimethoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 35141887
N-(4-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3977427

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (CID 16648821) is N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is C=CCn1nnnc1SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is WVVAQRRMEVUDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5OS/c1-2-7-18-12(15-16-17-18)20-8-11(19)14-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,19).
What are the key properties of N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 309.78 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 16648821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).