3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile

C14H15N5S — CID 154754066

IUPAC3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile
SMILESCC(SCc1nnnn1C1CC1)c1cccc(C#N)c1
InChIInChI=1S/C14H15N5S/c1-10(12-4-2-3-11(7-12)8-15)20-9-14-16-17-18-19(14)13-5-6-13/h2-4,7,10,13H,5-6,9H2,1H3
InChIKeyOMJGZPFVRFBRCL-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.87
Rot. Bonds5

About 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile

3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile (PubChem CID 154754066) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile
PubChem CID154754066
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile
SMILESCC(SCc1nnnn1C1CC1)c1cccc(C#N)c1
InChIInChI=1S/C14H15N5S/c1-10(12-4-2-3-11(7-12)8-15)20-9-14-16-17-18-19(14)13-5-6-13/h2-4,7,10,13H,5-6,9H2,1H3
InChIKeyOMJGZPFVRFBRCL-UHFFFAOYSA-N
XLogP2.87
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile (CID 154754066) is 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile is CC(SCc1nnnn1C1CC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile?
The InChIKey is OMJGZPFVRFBRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-10(12-4-2-3-11(7-12)8-15)20-9-14-16-17-18-19(14)13-5-6-13/h2-4,7,10,13H,5-6,9H2,1H3.
What are the key properties of 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile?
3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile has a molecular weight of 285.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 154754066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).