N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H18ClN5OS — CID 7661613

IUPACN-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCc2cccc(Cl)c2)cc1C
InChIInChI=1S/C18H18ClN5OS/c1-12-6-7-16(8-13(12)2)24-18(21-22-23-24)26-11-17(25)20-10-14-4-3-5-15(19)9-14/h3-9H,10-11H2,1-2H3,(H,20,25)
InChIKeyVKCMCHSPXABERB-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.34
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 7661613) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID7661613
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCc2cccc(Cl)c2)cc1C
InChIInChI=1S/C18H18ClN5OS/c1-12-6-7-16(8-13(12)2)24-18(21-22-23-24)26-11-17(25)20-10-14-4-3-5-15(19)9-14/h3-9H,10-11H2,1-2H3,(H,20,25)
InChIKeyVKCMCHSPXABERB-UHFFFAOYSA-N
XLogP3.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 7661613) is N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)NCc2cccc(Cl)c2)cc1C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is VKCMCHSPXABERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-12-6-7-16(8-13(12)2)24-18(21-22-23-24)26-11-17(25)20-10-14-4-3-5-15(19)9-14/h3-9H,10-11H2,1-2H3,(H,20,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 387.90 g/mol, XLogP of 3.34, 6 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-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 7661613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).