(2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile

C18H15N5O — CID 27046701

IUPAC(2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile
SMILESCc1ccc(C(=O)[C@H](C#N)c2nnnn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15N5O/c1-12-3-7-14(8-4-12)17(24)16(11-19)18-20-21-22-23(18)15-9-5-13(2)6-10-15/h3-10,16H,1-2H3/t16-/m0/s1
InChIKeyAVCAUSWHTVLIQG-INIZCTEOSA-N
MW317.35 g/mol
LogP2.77
Rot. Bonds4

About (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile

(2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile (PubChem CID 27046701) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile
PubChem CID27046701
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name(2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile
SMILESCc1ccc(C(=O)[C@H](C#N)c2nnnn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15N5O/c1-12-3-7-14(8-4-12)17(24)16(11-19)18-20-21-22-23(18)15-9-5-13(2)6-10-15/h3-10,16H,1-2H3/t16-/m0/s1
InChIKeyAVCAUSWHTVLIQG-INIZCTEOSA-N
XLogP2.77
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile (CID 27046701) is (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile is Cc1ccc(C(=O)[C@H](C#N)c2nnnn2-c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile?
The InChIKey is AVCAUSWHTVLIQG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N5O/c1-12-3-7-14(8-4-12)17(24)16(11-19)18-20-21-22-23(18)15-9-5-13(2)6-10-15/h3-10,16H,1-2H3/t16-/m0/s1.
What are the key properties of (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile?
(2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile has a molecular weight of 317.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 27046701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).