N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

C13H14ClN5OS — CID 60563768

IUPACN-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN5OS/c1-2-6-19-13(16-17-18-19)21-9-12(20)15-8-10-4-3-5-11(14)7-10/h2-5,7H,1,6,8-9H2,(H,15,20)
InChIKeyVQWOVSWUVDPNFE-UHFFFAOYSA-N
MW323.81 g/mol
LogP1.92
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (PubChem CID 60563768) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
PubChem CID60563768
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN5OS/c1-2-6-19-13(16-17-18-19)21-9-12(20)15-8-10-4-3-5-11(14)7-10/h2-5,7H,1,6,8-9H2,(H,15,20)
InChIKeyVQWOVSWUVDPNFE-UHFFFAOYSA-N
XLogP1.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 51.92
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-[(3-chlorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51244560
N-(2,4-dichlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150641
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952
N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661613
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7845114
N-[(3-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47068654
N-benzyl-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 864271
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 78763056
N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9151502
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895376

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (CID 60563768) is N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is C=CCn1nnnc1SCC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is VQWOVSWUVDPNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-2-6-19-13(16-17-18-19)21-9-12(20)15-8-10-4-3-5-11(14)7-10/h2-5,7H,1,6,8-9H2,(H,15,20).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 323.81 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 60563768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).