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

C17H15N5OS — CID 27092177

IUPAC3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(Cn2nnnc2SCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15N5OS/c1-23-16-7-5-13(6-8-16)11-22-17(19-20-21-22)24-12-15-4-2-3-14(9-15)10-18/h2-9H,11-12H2,1H3
InChIKeyNAOAZYVLZQNAPK-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.89
Rot. Bonds6

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

3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile (PubChem CID 27092177) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
PubChem CID27092177
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(Cn2nnnc2SCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15N5OS/c1-23-16-7-5-13(6-8-16)11-22-17(19-20-21-22)24-12-15-4-2-3-14(9-15)10-18/h2-9H,11-12H2,1H3
InChIKeyNAOAZYVLZQNAPK-UHFFFAOYSA-N
XLogP2.89
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 55431609
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18098906
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871
3-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7201988
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42985110
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
CID 169006656
N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
CID 56803433
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 26387761

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile (CID 27092177) is 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile is COc1ccc(Cn2nnnc2SCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile?
The InChIKey is NAOAZYVLZQNAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-23-16-7-5-13(6-8-16)11-22-17(19-20-21-22)24-12-15-4-2-3-14(9-15)10-18/h2-9H,11-12H2,1H3.
What are the key properties of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile?
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile has a molecular weight of 337.41 g/mol, XLogP of 2.89, 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]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 27092177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).