3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile

C18H17N5O — CID 10829438

IUPAC3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESCc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1
InChIInChI=1S/C18H17N5O/c1-14-4-2-5-15(12-14)13-24-17-8-6-16(7-9-17)18-20-22-23(21-18)11-3-10-19/h2,4-9,12H,3,11,13H2,1H3
InChIKeyDUWPWDCTFJCOJL-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.14
Rot. Bonds6

About 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile

3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (PubChem CID 10829438) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
PubChem CID10829438
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESCc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1
InChIInChI=1S/C18H17N5O/c1-14-4-2-5-15(12-14)13-24-17-8-6-16(7-9-17)18-20-22-23(21-18)11-3-10-19/h2,4-9,12H,3,11,13H2,1H3
InChIKeyDUWPWDCTFJCOJL-UHFFFAOYSA-N
XLogP3.14
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (CID 10829438) is 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is Cc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1.
What is the InChIKey of 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The InChIKey is DUWPWDCTFJCOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-14-4-2-5-15(12-14)13-24-17-8-6-16(7-9-17)18-20-22-23(21-18)11-3-10-19/h2,4-9,12H,3,11,13H2,1H3.
What are the key properties of 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile has a molecular weight of 319.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 10829438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).