3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile

C12H13N5OS — CID 24522665

IUPAC3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
SMILESCOc1ccc(Cn2nnnc2SCCC#N)cc1
InChIInChI=1S/C12H13N5OS/c1-18-11-5-3-10(4-6-11)9-17-12(14-15-16-17)19-8-2-7-13/h3-6H,2,8-9H2,1H3
InChIKeyAVLMIQXRQJMWQC-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.74
Rot. Bonds6

About 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile

3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile (PubChem CID 24522665) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
PubChem CID24522665
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
SMILESCOc1ccc(Cn2nnnc2SCCC#N)cc1
InChIInChI=1S/C12H13N5OS/c1-18-11-5-3-10(4-6-11)9-17-12(14-15-16-17)19-8-2-7-13/h3-6H,2,8-9H2,1H3
InChIKeyAVLMIQXRQJMWQC-UHFFFAOYSA-N
XLogP1.74
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 27092177
N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
CID 56803433
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18098906
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 26387761
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 55431609
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 26387767
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24519850

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile (CID 24522665) is 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile is COc1ccc(Cn2nnnc2SCCC#N)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile?
The InChIKey is AVLMIQXRQJMWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-18-11-5-3-10(4-6-11)9-17-12(14-15-16-17)19-8-2-7-13/h3-6H,2,8-9H2,1H3.
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile?
3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile has a molecular weight of 275.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile is sourced from PubChem (CID 24522665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).