(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile

C17H13N5O — CID 27046704

IUPAC(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile
SMILESCc1ccc(C(=O)[C@@H](C#N)c2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C17H13N5O/c1-12-7-9-13(10-8-12)16(23)15(11-18)17-19-20-21-22(17)14-5-3-2-4-6-14/h2-10,15H,1H3/t15-/m1/s1
InChIKeyAQROZNLHZCPVIO-OAHLLOKOSA-N
MW303.33 g/mol
LogP2.46
Rot. Bonds4

About (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile

(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile (PubChem CID 27046704) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile
PubChem CID27046704
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile
SMILESCc1ccc(C(=O)[C@@H](C#N)c2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C17H13N5O/c1-12-7-9-13(10-8-12)16(23)15(11-18)17-19-20-21-22(17)14-5-3-2-4-6-14/h2-10,15H,1H3/t15-/m1/s1
InChIKeyAQROZNLHZCPVIO-OAHLLOKOSA-N
XLogP2.46
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile?
The IUPAC name of (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile (CID 27046704) is (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile?
The canonical SMILES for (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile is Cc1ccc(C(=O)[C@@H](C#N)c2nnnn2-c2ccccc2)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile?
The InChIKey is AQROZNLHZCPVIO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13N5O/c1-12-7-9-13(10-8-12)16(23)15(11-18)17-19-20-21-22(17)14-5-3-2-4-6-14/h2-10,15H,1H3/t15-/m1/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile?
(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile has a molecular weight of 303.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile is sourced from PubChem (CID 27046704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).